Ni(H$_{2}$O)$_{6}$SnCl$_{6}$ ($I6_{1}$) Structure: A6B6CD_hR14_148_f_f_a_b-001
| Prototype | Cl$_{6}$(H$_{2}$O)$_{6}$NiSn |
| AFLOW prototype label | A6B6CD_hR14_148_f_f_a_b-001 |
| Strukturbericht designation | $I6_{1}$ |
| ICSD | 26679 |
| Pearson symbol | hR14 |
| Space group number | 148 |
| Space group symbol | $R\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A6B6CD_hR14_148_f_f_a_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Ca(H$_{2}$O)$_{6}$SnF$_{6}$, Co(H$_{2}$O)$_{6}$PtF$_{6}$, Co(H$_{2}$O)$_{6}$SiF$_{6}$, Co(NH$_{3}$)$_{6}$Co(CN)$_{6}$, Fe(H$_{2}$O)$_{6}$SiF$_{6}$, Mg(H$_{2}$O)$_{6}$SiF$_{6}$, Mg(H$_{2}$O)$_{6}$SnF$_{6}$, Mg(H$_{2}$O)$_{6}$TiF$_{6}$, Mn(H$_{2}$O)$_{6}$SiF$_{6}$, Ni(H$_{2}$O)$_{6}$SiF$_{6}$, Zn(H$_{2}$O)$_{6}$SiF$_{6}$, Zn(H$_{2}$O)$_{6}$SnF$_{6}$, Zn(H$_{2}$O)$_{6}$TiF$_{6}$, Zn(H$_{2}$O)$_{6}$ZrF$_{6}$
- Ni(H$_{2}$O)$_{6}$SnCl$_{6}$ is the prototype for a large class of molecular crystals with the form MG$_{6}$LR$_{6}$, where MG$_{6}$ is a cation and LR$_{6}$ is an anion. (Hermann, 1937) gave this the Strukturbericht designation $I6_{1}$. (Gottfried, 1937) changed the $I$ designations to $J$, so this should have become $J6_{1}$, but it was never referenced in any form in later volumes of Strukturbericht. Since $I6_{1}$ is the only designation for this structure in the literature, we we use it rather than $J1_{6}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ni I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Sn I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Cl I |
| $\mathbf{B_{4}}$ | = | $z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Cl I |
| $\mathbf{B_{5}}$ | = | $y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Cl I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Cl I |
| $\mathbf{B_{7}}$ | = | $- z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Cl I |
| $\mathbf{B_{8}}$ | = | $- y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (6f) | Cl I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - z_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{4} - 2 y_{4} + z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (6f) | H I |
| $\mathbf{B_{10}}$ | = | $z_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{4} - z_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{4} - y_{4} - z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (6f) | H I |
| $\mathbf{B_{11}}$ | = | $y_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{4} + y_{4} - 2 z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (6f) | H I |
| $\mathbf{B_{12}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} - z_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{4} - 2 y_{4} + z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (6f) | H I |
| $\mathbf{B_{13}}$ | = | $- z_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{4} - z_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{4} - y_{4} - z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (6f) | H I |
| $\mathbf{B_{14}}$ | = | $- y_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{4} + y_{4} - 2 z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (6f) | H I |
References
- L. Pauling, On the crystal structure of nickel chlorostannate hexahydrate, Z. Krystallogr. 72, 482–492 (1930), doi:10.1524/zkri.1930.72.1.482.
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
Found in
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
Prototype Generator
aflow --proto=A6B6CD_hR14_148_f_f_a_b --params=$a,c/a,x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}$