Computational Modelling — Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties

28 measurement groups · 151 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

Ba-IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.16	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.11	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.11-0.16	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+1.6127	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.37	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

Ba-IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S7; Fig. S13; Fig. S24; Fig. S25

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.564	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

Ba-IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum absorption coefficientMarked as a best value within this paper	ca. 54200	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.177	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reported reflectivity value	0.006594	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

Ba-IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	6.52	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-42.33	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	38.071	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	2.606	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	2.579	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	102.394	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	115.525	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	5.55	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

Be-IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.37	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.36	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.36-0.37	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+2.0000	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.14	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

Be-IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S3; Fig. S9; Fig. S16; Fig. S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.398	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

Be-IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum absorption coefficientMarked as a best value within this paper	ca. 94200	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.255	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reported reflectivity value	0.012729	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

Be-IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	12.49	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-40.77	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	32.874	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	1.716	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	1.635	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	115.438	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	102.9	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	0.59	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

Ca-IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.18	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.14	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.14-0.18	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+1.6188	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.35	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

Ca-IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S5; Fig. S11; Fig. S20; Fig. S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.454	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

Ca-IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum absorption coefficientMarked as a best value within this paper	ca. 65900	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.197	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reported reflectivity value	0.008025	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

Ca-IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	8.24	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-43.98	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	36.257	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	2.269	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	2.242	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	106.308	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	112.44	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	11.7	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

Cd-IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.23	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.21	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.21-0.23	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+1.3248	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.27	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

Cd-IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S2; Fig. S8; Fig. S14; Fig. S15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.495	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

Cd-IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum absorption coefficientMarked as a best value within this paper	ca. 72800	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.21	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reported reflectivity value	0.009044	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

Cd-IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	8.81	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-27.0	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	35.858	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	2.177	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	2.199	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	108.478	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	110.445	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	2.97	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

Mg-IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.23	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.23	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.23	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+2.0000	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.59	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

Mg-IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S4; Fig. S10; Fig. S18; Fig. S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.441	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

Mg-IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum absorption coefficientMarked as a best value within this paper	ca. 77200	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.223	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reported reflectivity value	0.009962	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

Mg-IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	9.98	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-41.32	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	34.66	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	1.987	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	1.959	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	110.611	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	108.308	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	3.94	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

Sr-IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.17	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.14	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.14-0.17	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+1.6118	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.39	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

Sr-IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S6; Fig. S12; Fig. S22; Fig. S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.531	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

Sr-IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. S22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum absorption coefficientMarked as a best value within this paper	ca. 62500	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.185	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reported reflectivity value	0.007100	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

Sr-IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	7.65	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-43.15	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	37.142	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	2.432	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	2.405	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	104.287	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	114.12	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	2.26	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1

Mulliken population analysis, Bader charge analysis, charge density, charge transfer, and ELF calculations

IRMOF-14 computational model · Model

Bonding analysis at the optimised structure; SI includes charge-density, charge-transfer, ELF, TDOS/PDOS, and Table S1 population data.

Context: pristine computational framework
Measurement source: 27-28 · Supporting Information Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum M-O bond overlap population	0.29	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
minimum M-O bond overlap population	0.26	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
M-O bond overlap population range	0.26-0.29	—	—	SI Table Range	27-28 · Table S1 · Table S1
metal Bader charge	+1.3898	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1
metal Mulliken effective charge	+1.30	—	—	SI Table Exact Reported	27-28 · Table S1 · Table S1

CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials

Density functional theory

IRMOF-14 computational model · Model

Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.

Context: pristine computational framework
Measurement source: 4717-4721 · III.D; III.F · Table 5; Fig. 2-4; Fig. 6; SI Fig. S1; Fig. 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap EgMarked as a best value within this paper	2.454	—	—	Table Exact Reported	4719 · III.D Electronic density of states · Table 5
band dispersion character	valence and conduction bands almost parallel and dispersionless; direct/indirect gap not assigned	—	—	Text Qualitative	4721 · III.F Band structures and optical properties · Fig. 6; SI band figures
semiconducting/nonmetallic character	semiconductor; ca. 2.5 eV gap	—	—	Text Qualitative	4718 · III.D Electronic density of states · Fig. 4

CASTEP linear optical-property calculation from dielectric function

Density functional theory

IRMOF-14 computational model · Model

Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.

Context: pristine computational framework
Measurement source: 4720-4721 · III.F Band structures and optical properties · Fig. 5; SI Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
absorption peak energy	4.74	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
absorption peak energy	6.99	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
absorption peak energy	15.70	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
imaginary dielectric-function peak energy	ca. 4.45	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5
imaginary dielectric-function peak energy	ca. 6.85	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5
imaginary dielectric-function peak energy	ca. 15.29	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5
extinction-coefficient peak energy	around 4.63	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5
extinction-coefficient peak energy	around 6.94	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5
extinction-coefficient peak energy	around 15.58	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5
electron energy-loss peak energy	5.02	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
electron energy-loss peak energy	7.19	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
electron energy-loss peak energy	17.12	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
maximum absorption coefficientMarked as a best value within this paper	ca. 81900	—	—	Text Approximate	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
refractive index at infinite wavelength n(0)	1.227	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
optical-conductivity peak energy	4.57	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
optical-conductivity peak energy	6.91	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
optical-conductivity peak energy	15.44	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
reported reflectivity value	0.010227	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5; SI optical figures
reflectivity peak energy	4.11	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
reflectivity peak energy	6.80	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5
reflectivity high-energy peak	15.77	—	—	Text Exact Reported	4720-4721 · III.F Band structures and optical properties · Fig. 5

VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS

Density functional theory

IRMOF-14 computational model · Model

Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.

Context: pristine computational framework
Measurement source: 4715-4717 · II Computational details; III.B-C · Tables 1, 3, 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk modulus B0 from Universal EOSMarked as a best value within this paper	10.25	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
formation enthalpy according to equation 2Marked as a best value within this paper	-30.39	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 4
optimised cubic lattice parameter a	34.617	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1
optimised M-O1 bond length	1.97	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised M-O2 bond length	1.97	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O1-M-O2 bond angle	111.494	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
optimised O2-M-O2 bond angle	107.375	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 3
bulk-modulus pressure derivative B0prime from Universal EOS	3.64	—	—	Table Exact Reported	4716-4717 · III.B-C · Table 1