Table 2. Lattice constants, interatomic distances and angles at disordered atoms for HTGS and FDTGS at ∼298 K.
| This study (model 1) | This study (model 2) | Kay et al. (1973 ▸) | Choudhury & Chitra (2008 ▸) | Hudspeth et al. (2013 ▸) | |
|---|---|---|---|---|---|
| HTGS | HTGS | HTGS | HTGS | FDTGS | |
| Temperature (K) | 298 (2) | 298 (2) | 298 | RT | 295 |
| a (Å) | 9.3910 (14) | 9.3910 (14) | 9.417 | 9.416 (7) | 9.413 (2) |
| b (Å) | 12.6021 (18) | 12.6021 (18) | 12.643 | 12.643 (1) | 12.629 (2) |
| c (Å) | 5.7125 (7) | 5.7125 (7) | 5.735 | 5.734 (3) | 5.716 (1) |
| β (Å) | 110.306 (13) | 110.306 (13) | 110.4 | 110.33 (3) | 110.30 (2) |
| V (Å3) | 634.04 (16) | 634.04 (16) | 639.98 | 640.09 | 637.3 (2) |
| O15⋯O3i (Å) | 2.450 (7) | 2.451 (7) | 2.50 | 2.470 (9) | – |
| O15—H(D)15 (Å) | 1.090 (12) | 1.065 (12) | 1.10 | 1.115 (12) | 1.077 (6) |
| H(D)15⋯O3i (Å) | 1.361 (12) | 1.387 (12) | 1.36 | 1.356 (11) | – |
| H(D)3—O3 (Å) | – | 1.06 (4) | – | – | – |
| O15—H(D)15⋯O3i (°) | 179.2 (10) | 178.2 (11) | 176 (2) | 177.3 (9) | – |
Symmetry code for HGTS in this study: (i) 1 − x, −
+ y, −z.