Corderoite (α-Hg$_{3}$S$_{2}$Cl$_{2}$) Structure: A2B3C2_cI28_199_a_b_a-002
| Prototype | Cl$_{2}$Hg$_{3}$S$_{2}$ |
| AFLOW prototype label | A2B3C2_cI28_199_a_b_a-002 |
| Mineral name | corderoite |
| ICSD | 27399 |
| Pearson symbol | cI28 |
| Space group number | 199 |
| Space group symbol | $I2_13$ |
| AFLOW prototype command |
aflow --proto=A2B3C2_cI28_199_a_b_a-002
--params=$a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}$ |
Other compounds with this structure
Hg$_{3}$S$_{2}$F$_{2}$, Hg$_{3}$S$_{2}$I$_{2}$, Hg$_{3}$Se$_{2}$F$_{2}$, Hg$_{3}$Se$_{2}$Cl$_{2}$, Hg$_{3}$Te$_{2}$Br$_{2}$, Hg$_{3}$Te$_{2}$Cl$_{2}$, K$_{2}$Pb$_{2}$O$_{3}$, K$_{2}$Sn$_{2}$O$_{3}$, Pd$_{3}$S$_{2}$Bi$_{2}$
- 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. (this structure)
- $\beta$–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.
- Corderoite is a cubic variant of the parkerite (Ni$_{3}$Bi$_{2}$S$_{2}$) structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $2 x_{1} \, \mathbf{a}_{1}+2 x_{1} \, \mathbf{a}_{2}+2 x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (8a) | Cl I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- \left(2 x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (8a) | Cl I |
| $\mathbf{B_{3}}$ | = | $- \left(2 x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (8a) | Cl I |
| $\mathbf{B_{4}}$ | = | $- \left(2 x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $a x_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8a) | Cl I |
| $\mathbf{B_{5}}$ | = | $2 x_{2} \, \mathbf{a}_{1}+2 x_{2} \, \mathbf{a}_{2}+2 x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8a) | S I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- \left(2 x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8a) | S I |
| $\mathbf{B_{7}}$ | = | $- \left(2 x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8a) | S I |
| $\mathbf{B_{8}}$ | = | $- \left(2 x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8a) | S I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (12b) | Hg I |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (12b) | Hg I |
| $\mathbf{B_{11}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}$ | (12b) | Hg I |
| $\mathbf{B_{12}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12b) | Hg I |
| $\mathbf{B_{13}}$ | = | $\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (12b) | Hg I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (12b) | Hg I |
References
- H. Puff and J. Küster, Quecksilberchalkogenid-halogenide, Naturwissenschaften 49, 299 (1962), doi:10.1007/BF00622707.
- 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
- E. H. Carlson, The growth of HgS and Hg$_{3}$S$_{2}$Cl$_{2}$ single crystals by a vapor phase method, J. Cryst. Growth 1, 271–277 (1967), doi:10.1016/0022-0248(67)90033-4.
Prototype Generator
aflow --proto=A2B3C2_cI28_199_a_b_a --params=$a,x_{1},x_{2},x_{3}$