Table 1. Refined Structural Data for the Cu2AgBiI6 Structure Solved from 100 K SCXRD Data with the Composition Constrained to Match the Average Composition Cu2.15(16)Ag1.04(5)Bi0.92(7)I6.00(11) from TEM EDXa.
| site | atom | x | y | z | occ | U (103 Å2) | Wyckoff position | point group (Hermann– Mauguin) |
|---|---|---|---|---|---|---|---|---|
| I1 | I | 2/3 | 1/3 | 0.08133(7) | 1 | 16.6(7) | 6c | 3m |
| Oct1 | Bi | 1/3 | 2/3 | 1/6 | 0.306 | 24.0(9) | 3b | 3̅m |
| 24.0(9) | ||||||||
| Ag | 1/3 | 2/3 | 1/6 | 0.347 | 3b | 3̅m | ||
| Cu1 | Cu | 0 | 0 | 0 1177(19) | 0.179 | 22 | 6c | 3m |
| Cu2 | Cu | 2/3 | 1/3 | –0.0492(19) | 0.179 | 22 | 6c | 3m |
a
Crystal data: Cu2AgBilI6, space group R3̅m (No. 166), 100 K, formula sum Cu2.15Ag1.04Bi0.92I6, Z = 1, formula mass 1202.46 g/mol, cell parameters a = 4.2749(3) Å and c = 20.9395(16) Å, trigonal crystal system, cell volume 331.40(5) Å3, calculated density 6.025 g/cm3.