Zn(NH$_{3}$)$_{2}$Cl$_{2}$ ($E1_{2}$) Structure: A2B6C2D_oI44_74_i_hj_h_e-001
| Prototype | Cl$_{2}$N$_{2}$H$_{6}$Zn |
| AFLOW prototype label | A2B6C2D_oI44_74_i_hj_h_e-001 |
| Strukturbericht designation | $E1_{2}$ |
| ICSD | 140642 |
| CCDC | 1949371 |
| Pearson symbol | oI44 |
| Space group number | 74 |
| Space group symbol | $Imma$ |
| AFLOW prototype command |
aflow --proto=A2B6C2D_oI44_74_i_hj_h_e-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
Zn(NH$_{3}$)$_{2}$Br$_{2}$
- (Iv\v{s}ić, 2019) studied this system at 100K and were able to located the hydrogen atoms. The positions of the other atoms are similar to those in earlier works such as (Yamaguchi, 1981) and the space group is unchanged, so we use this as the prototype for the $E1_{2}$ label.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4e) | Zn I |
| $\mathbf{B_{2}}$ | = | $- \left(z_{1} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (4e) | Zn I |
| $\mathbf{B_{3}}$ | = | $\left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (8h) | H I |
| $\mathbf{B_{4}}$ | = | $\left(- y_{2} + z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (8h) | H I |
| $\mathbf{B_{5}}$ | = | $\left(y_{2} - z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (8h) | H I |
| $\mathbf{B_{6}}$ | = | $- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (8h) | H I |
| $\mathbf{B_{7}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8h) | N I |
| $\mathbf{B_{8}}$ | = | $\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8h) | N I |
| $\mathbf{B_{9}}$ | = | $\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8h) | N I |
| $\mathbf{B_{10}}$ | = | $- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8h) | N I |
| $\mathbf{B_{11}}$ | = | $\left(z_{4} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8i) | Cl I |
| $\mathbf{B_{12}}$ | = | $\left(z_{4} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8i) | Cl I |
| $\mathbf{B_{13}}$ | = | $- \left(z_{4} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8i) | Cl I |
| $\mathbf{B_{14}}$ | = | $- \left(z_{4} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8i) | Cl I |
| $\mathbf{B_{15}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{16}}$ | = | $\left(- y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{17}}$ | = | $\left(y_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(- x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{18}}$ | = | $- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{19}}$ | = | $- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{20}}$ | = | $\left(y_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{21}}$ | = | $\left(- y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
| $\mathbf{B_{22}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16j) | H II |
References
- T. Ivšić, D. W. Bi, and A. Magrez, New refinement of the crystal structure of Zn(NH$_{3}$)Cl$_{2}$ at 100K, Acta Crystallogr. Sect. E 75, 1386–1388 (2019), doi:10.1107/S2056989019011757.
- T. Yamaguchi and O. Lindqvist, The Crystal Structure of Diamminedichlorozinc(II), ZnCl$_{2}$(NH$_{3}$)$_{2}$. A New Refinement., Acta Chem. Scand. 37a, 727–728 (1981), doi:10.3891/acta.chem.scand.35a-0727.
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A2B6C2D_oI44_74_i_hj_h_e --params=$a,b/a,c/a,z_{1},y_{2},z_{2},y_{3},z_{3},x_{4},z_{4},x_{5},y_{5},z_{5}$