Kenhsuite (γ-Hg$_{3}$S$_{2}$Cl$_{2}$) Structure: AB2C_oP16_51_2e_bfi_j-001
| Prototype | Cl$_{2}$Hg$_{3}$S$_{2}$ |
| AFLOW prototype label | AB2C_oP16_51_2e_bfi_j-001 |
| Mineral name | kenhsuite |
| ICSD | 29252 |
| CCDC | 1604259 |
| Pearson symbol | oP16 |
| Space group number | 51 |
| Space group symbol | $Pmma$ |
| AFLOW prototype command |
aflow --proto=AB2C_oP16_51_2e_bfi_j-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}$ |
- Hg$_{3}$Cl$_{2}$S$_{2}$ is found in three forms (Carlson, 1967):
- Corderoite ($\alpha$–Hg$_{3}$Cl$_{2}$S$_{2}$), the cubic ground state.
- $\beta$–Hg$_{3}$Cl$_{2}$S$_{2}$, which appears above 340°C, another cubic phase with a much larger unit cell.
- Kenhsuite ($\gamma$–Hg$_{3}$Cl$_{2}$S$_{2}$), which on average has an orthorhombic lattice. This state is apparently metastable. (this structure)
- (\v{D}urovi\v{c}, 1961) found that Kenhsuite was composed of blocks of periodic structure in space group $C2/m$ #12, with lattice constants $(a',b',c') = (2a,2b,c)$, where $(a,b,c)$ are the lattice constants given here. This page shows what \v{D}urovi\v{c} refers to as the
composite structure,
essentially averaging all of the periodic structures. The data for this structure was originally given in the $Pbmm$ setting of space group #51. We used FINDSYM to transform it to the standard $Pmma$ setting, which involved a rotation and a translation. - The Hg-III (4i) site is only half occupied, giving the observed stoichiometry.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (2b) | Hg I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (2b) | Hg I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{2} \,\mathbf{\hat{z}}$ | (2e) | Cl I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (2e) | Cl I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{3} \,\mathbf{\hat{z}}$ | (2e) | Cl II |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (2e) | Cl II |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2f) | Hg II |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2f) | Hg II |
| $\mathbf{B_{9}}$ | = | $x_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+c z_{5} \,\mathbf{\hat{z}}$ | (4i) | Hg III |
| $\mathbf{B_{10}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+c z_{5} \,\mathbf{\hat{z}}$ | (4i) | Hg III |
| $\mathbf{B_{11}}$ | = | $- x_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- c z_{5} \,\mathbf{\hat{z}}$ | (4i) | Hg III |
| $\mathbf{B_{12}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- c z_{5} \,\mathbf{\hat{z}}$ | (4i) | Hg III |
| $\mathbf{B_{13}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4j) | S I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4j) | S I |
| $\mathbf{B_{15}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4j) | S I |
| $\mathbf{B_{16}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4j) | S I |
References
- S. Ďurovič, The Crystal Structure of γ-Hg$_{3}$S$_{2}$Cl$_{2}$, Acta Crystallogr. Sect. B 24, 1661–1670 (1961), doi:10.1107/S0567740868004814.
- E. H. Carlson, The growth of HgS and Hg$_{3}$S$_{2}$Cl$_{2}$ single crystals by a vapor phase method 1, 271–277 (1967), doi:10.1016/0022-0248(67)90033-4.
Found in
- O. V. Bokotey, I. P. Studenyak, I. I. Nebola, and Y. V. Minets, Theoretical study of structural features and optical properties of the Hg$_{3}$S$_{2}$Cl$_{2}$ polymorphs 660, 193–196 (2016), doi:10.1016/j.jallcom.2015.11.086.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=AB2C_oP16_51_2e_bfi_j --params=$a,b/a,c/a,z_{2},z_{3},z_{4},x_{5},z_{5},x_{6},z_{6}$