Crystal structure data and refinement results, at room temperature for \mathrm{Ca}_{2} \mathrm{MSbO}_{6}; \mathrm{M}=\mathrm{Ln}(\mathrm{Nd}, \mathrm{Eu}, \mathrm{Gd}, \mathrm{Dy}, \mathrm{Ho}, \mathrm{Er}, \mathrm{Tm}, \mathrm{Yb}) and Y), from X -ray powder diffraction. Sb atoms occupy the site 2 \mathrm{c}(0,1 / 2,0); \mathrm{M} 2 / \mathrm{Ca} 2 atoms occupy the site 2 \mathrm{ d}(1 / 2,0,0); Sr atoms occupy the site 4 \mathrm{e}(\mathrm{x}, \mathrm{y}, \mathrm{z}) and O atoms occupy the site 4 \mathrm{e}(\mathrm{x}, \mathrm{y}, \mathrm{z}). The B_{\text {iso }} values for M and Ca cations were fixed in 0.5^{2} in order to guarantee the refinement convergence.
| Compound | \mathrm{Ca}_{2} \mathrm{NdSbO}_{6} | \mathrm{Ca}_{2} \mathrm{EuSbO}_{6} | \mathrm{Ca}_{2} \mathrm{GdSbO}_{6} | \mathrm{Ca}_{2} \mathrm{DySbO}_{6} | \mathrm{Ca}_{2} \mathrm{HoSbO}_{6} | \mathrm{Ca}_{2} \mathrm{YSbO}_{6} | \mathrm{Ca}_{2} \mathrm{ErSbO}_{6} | \mathrm{Ca}_{2} \mathrm{TmSbO}_{6} | \mathrm{Ca}_{2} \mathrm{YbSbO}_{6} | |
|---|---|---|---|---|---|---|---|---|---|---|
| M1/Ca2 (4e) | x | 0.0095(5) | 0.0090(2) | 0.0080(5) | 0.0012(2) | 0.0012(2) | 0.0011(1) | 0.0010(8) | 0.0010(3) | 0.0120(1) |
| y | 0.0470(2) | 0.0460(2) | 0.0450(2) | 0.0490(1) | 0.0510(2) | 0.0520(2) | 0.0500(1) | 0.0510(1) | 0.0551(4) | |
| z | 0.2520(1) | 0.2515(1) | 0.2510(5) | 0.2520(1) | 0.2520(1) | 0.2530(3) | 0.2520(1) | 0.2520(6) | 0.2551(1) | |
| O1 (4e) | x | 0.268(1) | 0.263(1) | 0.262(2) | 0.271(1) | 0.273(1) | 0.274(2) | 0.272(2) | 0.270(7) | 0.284(2) |
| y | 0.289(5) | 0.285(8) | 0.284(5) | 0.292(1) | 0.294(3) | 0.295(1) | 0.294(2) | 0.298(6) | 0.302(8) | |
| z | 0.041(6) | 0.037(5) | 0.039(1) | 0.044(3) | 0.046(1) | 0.047(3) | 0.049(1) | 0.049(2) | 0.059(1) | |
| O2 (4e) | x | 0.305(6) | 0.300(5) | 0.299(3) | 0.307(4) | 0.309(2) | 0.310(2) | 0.309(2) | 0.312(5) | 0.319(2) |
| y | 0.278(3) | 0.272(1) | 0.271(2) | 0.282(2) | 0.284(7) | 0.283(2) | 0.281(7) | 0.285(2) | 0.291(3) | |
| z | 0.475(6) | 0.470(3) | 0.471(1) | 0.461(1) | 0.459(1) | 0.457(3) | 0.461(1) | 0.456(1) | 0.443(1) | |
| O3 (4e) | x | 0.870(1) | 0.867(5) | 0.866(1) | 0.876(3) | 0.878(8) | 0.880(9) | 0.876(2) | 0.879(8) | 0.896(1) |
| y | 0.484(6) | 0.464(1) | 0.504(1) | 0.494(6) | 0.496(2) | 0.498(5) | 0.484(2) | 0.497(2) | 0.454(4) | |
| z | 0.238(2) | 0.235(4) | 0.244(1) | 0.239(1) | 0.241(7) | 0.241(3) | 0.240(1) | 0.241(5) | 0.234(1) | |
| Occupancy | Ca1/M1 | 0.75(1) | 0.73(1) | 0.55(1) | 0.72(2) | 0.95(1) | 0.89(1) | 0.92(2) | 0.97(3) | 0.98(2) |
| M2/Ca2 | 0.25(1) | 0.27(1) | 0.45(1) | 0.28(2) | 0.05(1) | 0.11(1) | 0.08(2) | 0.03(3) | 0.02(2) | |
| B_{\text {iso }}\left({ }^{2}\right) | Sb | 0.98(1) | 0.98(2) | 0.99(2) | 1.05(1) | 1.10(1) | 1.02(4) | 1.04(2) | 1.01(1) | 1.00(1) |
| O1, O2, O3 | 1.10(1) | 1.15(2) | 1.16(1) | 1.12(4) | 1.21(1) | 1.34(2) | 1.21(1) | 1.410(7) | 1.32(1) | |
| Cell parameters | a(\AA) | 5.6310 (1) | 5.5932(2) | 5.5895(3) | 5.5886(1) | 5.5979(1) | 5.5908(1) | 5.5867(1) | 5.5846(1) | 5.5802(1) |
| b(\AA) | 5.8685 (1) | 5.8538(2) | 5.8530(3) | 5.8239(1) | 5.7996(1) | 5.8007(1) | 5.7904(1) | 5.7756(1) | 5.7622(1) | |
| c(\AA) | 8.1199 (2) | 8.0887(3) | 8.0872(5) | 8.0690(1) | 8.0516(1) | 8.0500(1) | 8.0366(1) | 8.0205(1) | 8.0083(1) | |
| \beta\left({ }^{\circ}\right) | 89.9(1) | 89.8(2) | 89.8(1) | 89.6(6) | 89.7(1) | 89.5(1) | 89.5(7) | 89.4(7) | 89.3(2) | |
| \mathrm{V}\left(\AA^{3}\right) | 268.33(1) | 264.83(1) | 264.57(2) | 262.62(4) | 261.40(6) | 261.07(7) | 260.30(7) | 258.70(7) | 257.50(6) | |
| Modes amplitudes | \mathrm{GM}^{4+} | 1.55(1) | 1.58(2) | 1.64(2) | 1.64(2) | 1.65(1) | 1.66(2) | 1.68(1) | 1.69(4) | 1.75(2) |
| \mathrm{X}^{3+} | 0.72(2) | 0.76(4) | 0.75(1) | 0.86(1) | 0.90(5) | 0.91(2) | 0.88(2) | 0.93(7) | 1.01(1) | |
| \mathrm{X}^{5+} | 0.60(1) | 0.58(7) | 0.53(6) | 0.57(1) | 0.59(4) | 0.60(3) | 0.61(1) | 0.59(3) | 0.72(2) |