Table 3. Refined Atomic Positions in Cs2TeO4 and Cs2Mo0.5Te0.5O4a,b.
| atom | ox. state | Wyckoff | x | y | z | occ. | Beq (Å2) |
|---|---|---|---|---|---|---|---|
| Cs2TeO4 | |||||||
| Cs1 | +1 | 4c | 0.4145(9) | 0.25 | 0.6714(8) | 1 | 3.3(2) |
| Cs2 | +1 | 4c | –0.2849(7) | 0.25 | –0.0055(9) | 1 | 2.9(3) |
| Te | +6 | 4c | 0.4200(9) | 0.25 | 0.2213(7) | 1 | 2.3(2) |
| O1 | –2 | 4c | 0.425(2) | 0.25 | 0.0109(7) | 1 | 5.7(3) |
| O2 | –2 | 4c | 0.5639(8) | 0.25 | 0.302(1) | 1 | 3.7(3) |
| O3 | –2 | 8d | 0.3475(7) | 0.0289(9) | 0.2921(9) | 1 | 4.7(2) |
| Cs2Te0.5Mo0.5O4 | |||||||
| Cs1 | +1 | 4c | 0.4162(9) | 0.25 | 0.6713(7) | 1 | 3.0(2) |
| Cs2 | +1 | 4c | –0.2887(6) | 0.25 | –0.0098(9) | 1 | 2.4(2) |
| Te | +6 | 4c | 0.4208(8) | 0.25 | 0.2231(6) | 0.5 | 2.0(2) |
| Mo | +6 | 4c | 0.4208(8) | 0.25 | 0.2231(6) | 0.5 | 2.0(2) |
| O1 | –2 | 4c | 0.424(1) | 0.25 | 0.0170(6) | 1 | 4.9(3) |
| O2 | –2 | 4c | 0.5665(8) | 0.25 | 0.300(1) | 1 | 3.8(3) |
| O3 | –2 | 8d | 0.3501(6) | 0.0284(9) | 0.2945(8) | 1 | 4.1(2) |
a
Pcmn setting of the space group n.°62.
b
Anisotropic atomic displacement factors are reported in the Supporting Information.