Rhombohedral MoS$_{2}$ Structure: AB2_hR3_160_a_2a-001
| Prototype | MoS$_{2}$ |
| AFLOW prototype label | AB2_hR3_160_a_2a-001 |
| ICSD | 43695 |
| Pearson symbol | hR3 |
| Space group number | 160 |
| Space group symbol | $R3m$ |
| AFLOW prototype command |
aflow --proto=AB2_hR3_160_a_2a-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}$ |
Other compounds with this structure
MoN$_{2}$, NbS$_{2}$, NbSe$_{2}$, TaS$_{2}$, TaSe$_{2}$, WS$_{2}$
- MoS$_{2}$ exists naturally in two forms: this rhombohedral structure, and the the 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.
- Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (1a) | Mo I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (1a) | S I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (1a) | S II |
References
- F. Jellinek, G. Brauer, and H. Müller, Molybdenum and Niobium Sulphides, Nature 185, 376–377 (1960), doi:10.1038/185376a0.
Prototype Generator
aflow --proto=AB2_hR3_160_a_2a --params=$a,c/a,x_{1},x_{2},x_{3}$