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 |
| 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)
- (Ďurovič, 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 Ďurovič 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.
Prototype Generator
aflow --proto=AB2C_oP16_51_2e_bfi_j --params=$a,b/a,c/a,z_{2},z_{3},z_{4},x_{5},z_{5},x_{6},z_{6}$