Average bond length (lav) and local-symmetry distortion parameters (mean quadratic elongation (λtet), bond-angle variance (θtet2)) of CuiCh12Ch22 and OkLa2Bi2 tetrahedra in (La0.5Bi0.5O)CuCh (Ch = S, Se, Te) systems (Calc) compared with the previous experimental results denoted by Exp1 and Exp2 for (LaO)CuCh and (BiO)CuCh,38 respectively.
| Tetrahedra | l av (Å) | λ tet | θ tet 2 (°2) | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Calc | Exp1 | Exp2 | Calc | Exp1 | Exp2 | Calc | Exp1 | Exp2 | |
| (La 0.5 Bi 0.5 O)CuS | |||||||||
| CuiS12S22 | 2.4362 | 2.4291 | 2.4259 | 1.0011 | 1.0002 | 1.0021 | 4.0014 | 0.7452 | 8.2968 |
| OkLa2Bi2 | 2.3619 | 2.3601 | 2.3138 | 1.0049 | 1.0058 | 1.0024 | 18.9186 | 21.9534 | 9.4120 |
| (La 0.5 Bi 0.5 O)CuSe | |||||||||
| CuiSe12Se22 | 2.5403 | 2.5235 | 2.5145 | 1.0026 | 1.0007 | 1.0068 | 10.4807 | 2.6446 | 27.7188 |
| OkLa2Bi2 | 2.3770 | 2.3760 | 2.3293 | 1.0081 | 1.0106 | 1.0047 | 30.6467 | 39.6827 | 17.9075 |
| (La 0.5 Bi 0.5 O)CuTe | |||||||||
| CuiTe12Te22 | 2.6656 | 2.6563 | 2.6560 | 1.0084 | 1.0049 | 1.0164 | 33.9264 | 19.5995 | 67.0207 |
| OkLa2Bi2 | 2.3967 | 2.4024 | 2.3565 | 1.0164 | 1.0209 | 1.0116 | 60.4193 | 76.1717 | 43.0506 |