SmSI Structure: ABC_hR6_166_c_c_c-001
| Prototype | ISSm |
| AFLOW prototype label | ABC_hR6_166_c_c_c-001 |
| ICSD | 59202 |
| CCDC | 1623066 |
| Pearson symbol | hR6 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=ABC_hR6_166_c_c_c-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}$ |
Other compounds with this structure
β-CeSi, DySI, GdSI, HfNBr, HfNCl, HfNI, NdSI, PrSI, TbSI, ZrNBr, ZrNCl, ZrNI
- The published version of this page (Hicks, 2019) has incorrect lattice constants. We have corrected this here.
- Although this has the same crystallographic structure as the $C12$ structure, the layering is substantially different.
- SmSI and YOF have the same AFLOW prototype label, ABC_hR6_166_c_c_c. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - 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 | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (2c) | I 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) | I 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) | S 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) | S I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Sm I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Sm I |
References
- H. P. Beck and C. Strobel, Zur Hochdruckpolymorphie der Seltenerdsulfidiodide LnSI, Z. Anorganische und Allgemeine Chemie 535, 222–239 (1986), doi:10.1002/zaac.19865350427.
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comput. Mater. Sci. 161, S1–S1011 (2019), doi:10.1016/j.commatsci.2018.10.043.
Found in
- A. M. Fogg, J. S. O. Evens, and D. O'Hare, Crystal structure of $\beta$-MNX (M = Zr, Hf; X = Cl, Br), Chem. Comm. 0, 2269–2270 (1998), doi:10.1039/A806415F.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=ABC_hR6_166_c_c_c --params=$a,c/a,x_{1},x_{2},x_{3}$