Table 1. Crystal data and refinement details for the X-ray structure determinations at different temperatures.
| temperature | 220 K | 293 K | 353 K |
|---|---|---|---|
| formula | Ba0.6Sr0.4Zn2Si2O7 | Ba0.6Sr0.4Zn2Si2O7 | Ba0.6Sr0.4Zn2Si2O7 |
| fw (g∙mol−1) | 416.41 | 416.41 | 416.41 |
| T/°C | −55(2) | 20(2) | 80(2) |
| crystal system | orthorhombic | orthorhombic | orthorhombic |
| space group | C m c m | C m c m | C m c m |
| a/ Å | 12.9689(6) | 12.9792(7) | 12.9907(8) |
| b/ Å | 7.7251(4) | 7.7081(4) | 7.6710(5) |
| c/ Å | 6.5767(3) | 6.5887(4) | 6.6148(4) |
| V/Å3 | 658.89(5) | 659.17(6) | 659.18(7) |
| Z | 4 | 4 | 4 |
| ρ (g∙cm−3) | 4.193 | 4.193 | 4.193 |
| μ (cm−1) | 143.54 | 143.54 | 143.54 |
| measured data | 2771 | 2701 | 2397 |
| data with I > 2σ(I) | 497 | 531 | 527 |
| unique data (Rint) | 500/0.0356 | 538/0.0605 | 539/0.0403 |
| wR2 (all data, on F2)a) | 0.0485 | 0.0537 | 0.0574 |
| R1 (I > 2σ(I))a) | 0.0191 | 0.0227 | 0.0225 |
| Sb) | 1.251 | 1.217 | 1.169 |
| Res. dens./e∙Å−3 | 0.711/−1.064 | 0.733/−1.050 | 1.214/−1.313 |
| absorpt method | multi-scan | multi-scan | multi-scan |
| absorpt corr Tmin/max | 0.5552/0.7458 | 0.5893/0.7460 | 0.5631/0.7460 |
| CSD- No. | 429937 | 429938 | 429939 |
aDefinition of the R indices: R1 = (Σ||Fo| – |Fc||)/Σ |Fo|; wR2 = {Σ[w(Fo2 – Fc2)2]/Σ[w(Fo2)2]}1/2 with w−1 = σ2(Fo2) + (aP)2 + bP; P = [2Fc2 + Max(FO2]/3;
bs = {Σ[w(Fo2 – Fc2)2]/(No – Np)}1/2.