Molybdenite (MoS$_{2}$, $C7$) Structure: AB2_hP6_194_c_f-001
| Prototype | MoS$_{2}$ |
| AFLOW prototype label | AB2_hP6_194_c_f-001 |
| Strukturbericht designation | $C7$ |
| Mineral name | molybdenite |
| ICSD | 105091 |
| Pearson symbol | hP6 |
| Space group number | 194 |
| Space group symbol | $P6_3/mmc$ |
| AFLOW prototype command |
aflow --proto=AB2_hP6_194_c_f-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}$ |
Other compounds with this structure
BPt$_{2}$, MoSe$_{2}$, MoTe$_{2}$, NbS$_{2}$, NbSe$_{2}$, ReS$_{2}$, TaS$_{2}$, TaSe$_{2}$, WS$_{2}$, WSe$_{2}$, WTe$_{2}$
- MoS$_{2}$ exists naturally in two forms: a rhombohedral structure and this hexagonal structure, molybdenite, Strukturbericht $C7$. The two structures differ due to the stacking of the MoS$_{2}$ layers.
- Depending on the preparation method, MoS$_{2}$ can exist in other forms, including a trigonal structure.
- Note that the stacking here is BABABA, where the layers in bold text are the Mo atoms.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | Mo I |
| $\mathbf{B_{2}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2c) | Mo I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4f) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4f) | S I |
| $\mathbf{B_{5}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4f) | S I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4f) | S I |
References
- B. Schönfeld, J. J. Huang, and S. C. Moss, Anisotropic Mean-Square Displacements (MSD) in single Crystals of 2H- and 3R-MoS$_2$, Acta Crystallogr. Sect. B 39, 404–407 (1983), doi:10.1107/S0108768183002645.
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
Prototype Generator
aflow --proto=AB2_hP6_194_c_f --params=$a,c/a,z_{2}$