Monoclinic ZrCl Structure: AB_mC8_12_i_i-002
| Prototype | ClZr |
| AFLOW prototype label | AB_mC8_12_i_i-002 |
| ICSD | 868 |
| CCDC | 1591112 |
| Pearson symbol | mC8 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=AB_mC8_12_i_i-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}$ |
- (Adolphson, 1976) put ZrCl in space group $C2$ #5, but since the set the $y$-coordinates of both atoms to zero there is an inversion site and the space group becomes $C2/m$ #12.
- ZrCl can also be found in a rhombohedral structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Cl I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- \left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Cl I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Zr I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Zr I |
References
- D. G. Adolphson and J. D. Corbett, Crystal structure of zirconium monochloride. A novel phase containing metal-metal bonded sheets, Inorg. Chem. 15, 1820–1823 (1976), doi:10.1021/ic50162a017.
Found in
- R. L. Daake and J. D. Corbett, Zirconium monobromide, a second double metal sheet structure. Some physical and chemical properties of the metallic zirconium monochloride and monobromide, Inorg. Chem. 16, 2029–2033 (1977), doi:10.1021/ic50174a041.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=AB_mC8_12_i_i --params=$a,b/a,c/a,\beta,x_{1},z_{1},x_{2},z_{2}$