Table 3. Interatomic Distances (Å) of the NiO6 and SO4 Units in NiSO4·H2O, According to the Crystallographic Data Given in the Supporting Information (Table S4)a.
| pressure/atoms | 10–4 GPab | 0.6 GPa | 2.3 GPa | 4.5 GPa | 8.4 GPa (P1̅) | 8.4 GPa (P1̅) disordered | |||
|---|---|---|---|---|---|---|---|---|---|
| Ni1(A)–O1(A) | 2.035(2) | 2.032(6) | 2.027(7) | 2.028(5) | 2.021(5) | 2.021(5) | |||
| Ni1B–O1B | 2.018(5) | 1.998(5) | 1.999(4) | ||||||
| Ni1(A)–O2(A) | 2.032(2) | 2.030(3) | 2.019(4) | 2.013(6) | 2.002(6) | 2.003(6) | |||
| Ni1B–O2B | 1.998(7) | 1.984(7) | O2B1 | 1.936(26) | O2B2 | 2.017(24) | |||
| Ni1(A)–O3 | 2.115(1) | 2.105(2) | 2.088(2) | 2.065(9) | 2.029(9) | 2.035(8) | |||
| Ni1B–O3 | 2.071(9) | 2.046(9) | 2.042(8) | ||||||
| S1–O1(A) | 1.459(1) | 1.465(3) | 1.465(3) | 1.458(4) | 1.453(7) | 1.459(7) | |||
| S1–O1B | 1.470(7) | 1.458(4) | 1.461(4) | ||||||
| S1–O2(A) | 1.484(2) | 1.467(6) | 1.469(8) | 1.481(5) | 1.476(5) | 1.478(5) | |||
| S1–O2B | 1.488(13) | 1.490(13) | O2B1 | 1.56(4) | O2B2 | 1.44(3) |
a
The O2B positions is split into two positions (O2B1 and O2B2) for the disordered model of the P1̅ structure at 8.4 GPa.
b
Data from Giester and Wildner.15