Diffraction Structure — Vapor-Induced Superionic Conduction of Magnesium Ions in a Metal-Organic Framework

3 measurement groups · 11 results

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

XRPD comparison with simulated patterns

X-ray diffraction and scattering

Mg-MOF-74 parent powder · Powder

Prepared Mg-MOF-74 and Mg(TFSI)2.8H2O were compared with simulated XRPD patterns.

Atmosphere: air
Geometry: powder
Context: parent MOF and Mg(TFSI)2.8H2O precursor/control
Measurement source: p002 / SI p.S2 · Supporting Information · Figures S2 and S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Prepared Mg-MOF-74 XRPD matches simulated pattern	prepared Mg-MOF-74 pattern corresponds to simulated Mg-MOF-74 pattern	—	—	Caption Qualitative	p002 / SI p.S2 · Supporting Information · Figure S2
Prepared Mg(TFSI)2.8H2O XRPD matches simulated pattern	prepared Mg(TFSI)2.8H2O pattern corresponds to simulated pattern	—	—	Caption Qualitative	p002 / SI p.S2 · Supporting Information · Figure S3

Synchrotron XRPD with Le Bail fitting, SPring-8 BL44B2, lambda = 0.80014 A

X-ray diffraction and scattering

Mg-MOF-74 superset {Mg(TFSI)2}0.15 · Powder

Sample sealed in borosilicate glass capillary before and after MeOH vapour exposure following complete dehydration under vacuum at 130 deg C overnight.

Atmosphere: before and after MeOH vapour exposure
Geometry: sealed capillary powder
Context: x = 0.15 salt-loaded MOF under MeOH vapour
Measurement source: p007-p008 / SI p.S7-S8 · Adsorption Behavior for the Guest Vapors · Figures S9-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Le Bail lattice parameter a after MeOH exposure	a = 26.0131 A	26.0131 A	—	Text Exact Reported	p008 / SI p.S8 · Adsorption Behavior for the Guest Vapors · Figure S11
Le Bail lattice parameter a before MeOH exposure	a = 25.7852 A	25.7852 A	—	Text Exact Reported	p007 / SI p.S7 · Adsorption Behavior for the Guest Vapors · Figure S10
Le Bail lattice parameter c after MeOH exposure	c = 6.8264 A	6.8264 A	—	Text Exact Reported	p008 / SI p.S8 · Adsorption Behavior for the Guest Vapors · Figure S11
Le Bail lattice parameter c before MeOH exposure	c = 6.8916 A	6.8916 A	—	Text Exact Reported	p007 / SI p.S7 · Adsorption Behavior for the Guest Vapors · Figure S10
MeOH adsorption inside MOF pores inferred from XRPD changes	peaks shifted and intensity ratios changed after MeOH exposure	—	—	Text Qualitative	p007-p008 / SI p.S7-S8 · Adsorption Behavior for the Guest Vapors · Figures S9-S11
Unit cell volume after MeOH exposure	4000.42 A3	4000.42 A3	—	Visual Estimate Exact Reported	p008 / SI p.S8 · Supporting Information · Figure S11
Unit cell volume before MeOH exposure	3968.14 A3	3968.14 A3	—	Visual Estimate Exact Reported	p007 / SI p.S7 · Supporting Information · Figure S10

Powder X-ray diffraction (Rigaku MiniFlex600, Cu Kalpha) in air

X-ray diffraction and scattering

Mg-MOF-74 superset {Mg(TFSI)2}x loading series · Powder

XRPD patterns measured for Mg-MOF-74 superset {Mg(TFSI)2}x at x = 0, 0.07, 0.13, 0.15, and 0.17.

Atmosphere: air
Geometry: powder
Context: salt-loaded MOF series compared with x = 0 control and Mg(TFSI)2.8H2O reference
Measurement source: p003 / article p.21126 · Results and Discussion - Preparation of Mg-Included MOF · Figure 1b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Mg-MOF-74 framework retained after Mg(TFSI)2 loading up to x = 0.15	All samples showed almost the same pattern attributable to Mg-MOF-74.	—	—	Text Qualitative	p003 / article p.21126 · Results and Discussion - Preparation of Mg-Included MOF · Figure 1b
Additional Mg(TFSI)2 peaks for x = 0.17	x = 0.17 showed additional peaks from Mg(TFSI)2 salt	—	—	Text Qualitative	p003 / article p.21126 · Results and Discussion - Preparation of Mg-Included MOF · Figure 1b