PXRD with Pawley refinement; simulated AA/AB stacking models
HIOTP-Ni black powder · Powder
Powder X-ray diffraction; Materials Studio/Reflex simulations compared with experimental patterns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| HIOTP-Cu a/b lattice parameter | a = b = 38.17 Angstrom | — | — | Text Exact Reported | p002 · Crystalline structures · Figure S6 |
| HIOTP-Cu c lattice parameter | c = 3.34 Angstrom | — | — | Text Exact Reported | p002 · Crystalline structures · Figure S6 |
| HIOTP-Cu Pawley Rwp | Rwp = 3.11% | — | — | Text Exact Reported | p002 · Crystalline structures · Figure S6 |
| HIOTP-Ni a/b lattice parameter | a = b = 37.90 Angstrom | — | — | Text Exact Reported | p002 · Crystalline structures · Figure 2d |
| HIOTP-Ni c lattice parameter | c = 3.28 Angstrom | — | — | Text Exact Reported | p002 · Crystalline structures · Figure 2d |
| HIOTP-M principal PXRD peaks | 2.70, 4.65, 5.40 and 27.20 deg assigned to (100), (110), (200), and (001) | — | — | Text Rounded Reported | p002 · Crystalline structures · Figure 2c |
| HIOTP-Ni Pawley Rwp | Rwp = 1.97% | — | — | Text Exact Reported | p002 · Crystalline structures · Figure 2d |