$I1_{3}$ [SrCl$_{2}\cdot$(H$_{2}$O)$_{6}$] (Obsolete) Structure: A2B6C_hP9_162_c_k_b-001
| Prototype | Cl$_{2}$(H$_{2}$O)$_{6}$Sr |
| AFLOW prototype label | A2B6C_hP9_162_c_k_b-001 |
| Strukturbericht designation | $I1_{3}$ |
| ICSD | none |
| Pearson symbol | hP9 |
| Space group number | 162 |
| Space group symbol | $P\overline{3}1m$ |
| AFLOW prototype command |
aflow --proto=A2B6C_hP9_162_c_k_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
CaCl$_{2}\cdot$(H$_{2}$O)$_{6}$, CaBr$_{2}\cdot$(H$_{2}$O)$_{6}$, SrBr$_{2}\cdot$(H$_{2}$O)$_{6}$, CaI$_{2}\cdot$(H$_{2}$O)$_{6}$, SrI$_{2}\cdot$(H$_{2}$O)$_{6}$, BaI$_{2}\cdot$(H$_{2}$O)$_{6}$
- (Hermann, 1937) gives this the Strukturbericht designation $I1_{3}$, but gives the prototype as K$_{2}$Pt(SCN)$_{6}$. As we discussed on the K$_{2}$Pt(SCN)$_{6}$ ($H6_{3}$) page, the difference between these two structures is significant, so we will use the original $H6_{3}$ designation for K$_{2}$Pt(SCN)$_{6}$, and $I1_{3}$ for SrCl$_{2}·(H$_{2}$O)$_{6}$.
- In any case, (Aagon, 1986) and others have shown that the correct space group of this structure is $P321$ #150. We discuss the corrected structure on the SrCl$_{2}$·(H$_{2}$O)$_{6}$ page.
- Using the notation of (Gottfried, 1937) this could also be designated the $J1_{3}$ structure. That designation was never used in any Strukturbericht volume, so we will use $I1_{3}$ here.
- The positions of the hydrogen atoms in the water molecules were not determined, so we only provide the positions of the oxygen atoms (labeled as H2O).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Sr I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | Cl I |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | Cl I |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (6k) | H I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (6k) | H I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+c z_{3} \,\mathbf{\hat{z}}$ | (6k) | H I |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (6k) | H I |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (6k) | H I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (6k) | H I |
References
- Z. Herrmann, Über die Struktur des StrontiumchloridâHexahydrats, Z. Anorganische und Allgemeine Chemie 187, 231–236 (1930), doi:10.1002/zaac.19301870121.
- P. A. Agron and W. R. Busing, Calcium and strontium dichloride hexahydrates by neutron diffraction, Acta Crystallogr. Sect. C 42, 141–143 (1986), doi:10.1107/S0108270186097007.
- 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=A2B6C_hP9_162_c_k_b --params=$a,c/a,x_{3},z_{3}$