KSH ($B22$) Structure: AB_hR2_166_a_b-003
| Prototype | HKS |
| AFLOW prototype label | AB_hR2_166_a_b-003 |
| Strukturbericht designation | $B22$ |
| ICSD | 26729 |
| CCDC | 1602115 |
| Pearson symbol | hR2 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=AB_hR2_166_a_b-003
--params=$a, \allowbreak c/a$ |
Other compounds with this structure
NaSH, RbSH, CsSH, LiPb (LT)
- This is the room-temperature structure of KSH. The S and H atoms form an SH$^-$ ion, and so are listed together at the (1b) Wyckoff postition, leading to the listing of this compound in the $B$ Strukturbericht category.
- Our original presentation of this structure (Hicks, 2021) inadvertantly used a
face-centered
version of this structure. Here we use original orientation used by (West, 1934). - The ICSD designates NaHS as the structure type, but we use KSH as the prototype because of its Strukturbericht designation.
- CuPt ($L1_{1}$) and KSH have the same AFLOW prototype label, AB_hR2_166_a_b. 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 | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | K I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | S I |
References
- C. D. West, The Crystal Structures of Some Alkali Hydrosulfides and Monosulfides, Z. Krystallogr. 88, 97–115 (1934), doi:10.1524/zkri.1934.88.1.97.
- D. Hicks, M. J.Mehl, M. Esters, C. Oses, O. Levy, G. L. W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comput. Mater. Sci. 199, 110450 (2021), doi:10.1016/j.commatsci.2021.110450.
Found in
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=AB_hR2_166_a_b --params=$a,c/a$