BaNi(CN)$_{4}\cdot$4H$_{2}$O ($H4_{22}$) Structure: AB4C4D4E_mC56_15_e_2f_2f_2f_a-001
| Prototype | BaC$_{4}$(H$_{2}$O)$_{4}$N$_{4}$Ni |
| AFLOW prototype label | AB4C4D4E_mC56_15_e_2f_2f_2f_a-001 |
| Strukturbericht designation | $H4_{22}$ |
| ICSD | 15002 |
| Pearson symbol | mC56 |
| Space group number | 15 |
| Space group symbol | $C2/c$ |
| AFLOW prototype command |
aflow --proto=AB4C4D4E_mC56_15_e_2f_2f_2f_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}$ |
Other compounds with this structure
BaC$_{4}$N$_{4}$Pd$\cdot$4H$_{2}$O, BaC$_{4}$N$_{4}$Pt$\cdot$4H$_{2}$O
- We use the structure found by (Larsen, 1969). It is very similar to the structure found by (Brasseur, 1938) which was designated $H4_{22}$ by (Herrmann, 1941). The newer work was able to separate the carbon and nitrogen atoms in the cyanide (CN) radical, and also moved the barium atom from the (4b) to the (4e) Wyckoff position. The location of the hydrogen atoms in the water molecules is still unknown, so they are listed as H$_{2}$O.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Ni I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4a) | Ni I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}c \cos{\beta} \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Ba I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}c \cos{\beta} \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Ba I |
| $\mathbf{B_{5}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c \left(z_{3} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C I |
| $\mathbf{B_{7}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C I |
| $\mathbf{B_{8}}$ | = | $\left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c \left(z_{3} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C I |
| $\mathbf{B_{9}}$ | = | $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C II |
| $\mathbf{B_{10}}$ | = | $- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c \left(z_{4} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C II |
| $\mathbf{B_{11}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C II |
| $\mathbf{B_{12}}$ | = | $\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c \left(z_{4} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | C II |
| $\mathbf{B_{13}}$ | = | $\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c \left(z_{5} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H I |
| $\mathbf{B_{15}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H I |
| $\mathbf{B_{16}}$ | = | $\left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c \left(z_{5} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H I |
| $\mathbf{B_{17}}$ | = | $\left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c \left(z_{6} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H II |
| $\mathbf{B_{19}}$ | = | $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H II |
| $\mathbf{B_{20}}$ | = | $\left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c \left(z_{6} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | H II |
| $\mathbf{B_{21}}$ | = | $\left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N I |
| $\mathbf{B_{22}}$ | = | $- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{7} + c \left(z_{7} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N I |
| $\mathbf{B_{23}}$ | = | $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N I |
| $\mathbf{B_{24}}$ | = | $\left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + c \left(z_{7} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N I |
| $\mathbf{B_{25}}$ | = | $\left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} + y_{8}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N II |
| $\mathbf{B_{26}}$ | = | $- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{8} + c \left(z_{8} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N II |
| $\mathbf{B_{27}}$ | = | $- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N II |
| $\mathbf{B_{28}}$ | = | $\left(x_{8} + y_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + c \left(z_{8} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | N II |
References
- F. K. Larsen, R. G. Hazell, and S. E. Rasmussen, The Crystal Structure of Barium Tetracyanonickelate(II) Tetrahydrate, Acta Chem. Scand. 23, 61–69 (1969), doi:10.3891/acta.chem.scand.23-0061.
- M. H. Brasseur and M. A. de Rassenfosse, Structure cristalline des cyanures doubles de baryum á base de platine, de palladium et de nickel, Bull. Soc. franç. Minëral. Cristal. 61, 129–136 (1938), doi:10.3406/bulmi.1938.4433.
- K. Herrmann, ed., Strukturbericht Band VI 1938 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1941).
Prototype Generator
aflow --proto=AB4C4D4E_mC56_15_e_2f_2f_2f_a --params=$a,b/a,c/a,\beta,y_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8}$