Rhombohedral ZrCl Structure: AB_hR4_166_c_c-005
| Prototype | ClZr |
| AFLOW prototype label | AB_hR4_166_c_c-005 |
| ICSD | 869 |
| CCDC | 1591113 |
| Pearson symbol | hR4 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=AB_hR4_166_c_c-005
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}$ |
- ZrCl can also be found in a monoclinic structure.
- Rhombohedral ZrCl and ZrBr have the same AFLOW prototype label, AB_hR4_166_c_c, and the ICSD lists both structures under structure type ZrCl.
- However, the stacking order and the intra-layer atom distance is substantially different in the two systems, so we separate them.
- The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (2c) | Cl I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $- c x_{1} \,\mathbf{\hat{z}}$ | (2c) | Cl I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Zr I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | 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_hR4_166_c_c --params=$a,c/a,x_{1},x_{2}$