Moissanite-15R (SiC, $B7$) Structure: AB_hR10_160_5a_5a-001
| Prototype | CSi |
| AFLOW prototype label | AB_hR10_160_5a_5a-001 |
| Strukturbericht designation | $B7$ |
| Mineral name | moissanite |
| ICSD | 24168 |
| Pearson symbol | hR10 |
| Space group number | 160 |
| Space group symbol | $R3m$ |
| AFLOW prototype command |
aflow --proto=AB_hR10_160_5a_5a-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}, \allowbreak x_{8}, \allowbreak x_{9}, \allowbreak x_{10}$ |
- (Ewald, 1931) and (Thibault, 1944) both call this structure
Type I $\alpha$-silicon carbide.
The atomic positions are not well determined. We follow (Thibault, 1944) and assume that the (0001) planes of carbon atoms are equally spaced, and that each carbon atom has a silicon atom at a distance of $c/20$ along the $z$ axis.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
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) | C 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) | C II |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (1a) | C III |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $c x_{4} \,\mathbf{\hat{z}}$ | (1a) | C IV |
| $\mathbf{B_{5}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $c x_{5} \,\mathbf{\hat{z}}$ | (1a) | C V |
| $\mathbf{B_{6}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $c x_{6} \,\mathbf{\hat{z}}$ | (1a) | Si I |
| $\mathbf{B_{7}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $c x_{7} \,\mathbf{\hat{z}}$ | (1a) | Si II |
| $\mathbf{B_{8}}$ | = | $x_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $c x_{8} \,\mathbf{\hat{z}}$ | (1a) | Si III |
| $\mathbf{B_{9}}$ | = | $x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+x_{9} \, \mathbf{a}_{3}$ | = | $c x_{9} \,\mathbf{\hat{z}}$ | (1a) | Si IV |
| $\mathbf{B_{10}}$ | = | $x_{10} \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}+x_{10} \, \mathbf{a}_{3}$ | = | $c x_{10} \,\mathbf{\hat{z}}$ | (1a) | Si V |
References
- N. W. Thibault, Morphological and Structural Crystallography and Optical Properties of Silicon Carbide (SiC) Part II: Structural Crystallography and Optical Properties, Am. Mineral. 29, 327–362 (1944).
- P. P. Ewald and K. Herrman, eds., Strukturbericht 1913-1928, vol. I (Akademische Verlagsgesellschaft M. B. H., 1931).
Found in
- G. L. Harris, ed., Properties of Silicon Carbide (INSPEC, London, 1995).
Prototype Generator
aflow --proto=AB_hR10_160_5a_5a --params=$a,c/a,x_{1},x_{2},x_{3},x_{4},x_{5},x_{6},x_{7},x_{8},x_{9},x_{10}$