Calomel (Hg$_{2}$Cl$_{2}$, $D3_{1}$) Structure: AB_tI8_139_e_e-001
| Prototype | ClHg |
| AFLOW prototype label | AB_tI8_139_e_e-001 |
| Strukturbericht designation | $D3_{1}$ |
| Mineral name | calomel |
| ICSD | 65441 |
| Pearson symbol | tI8 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB_tI8_139_e_e-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}$ |
Other compounds with this structure
Hg$_{2}$I$_{2}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (4e) | Cl I |
| $\mathbf{B_{2}}$ | = | $- z_{1} \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}$ | = | $- c z_{1} \,\mathbf{\hat{z}}$ | (4e) | Cl I |
| $\mathbf{B_{3}}$ | = | $z_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (4e) | Hg I |
| $\mathbf{B_{4}}$ | = | $- z_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}$ | = | $- c z_{2} \,\mathbf{\hat{z}}$ | (4e) | Hg I |
References
- N. J. Calos, C. H. L. Kennard, and R. L. Davis, The structure of calomel, Hg$_{2}$Cl$_{2}$, derived from neutron powder data, Z. Krystallogr. 187, 305–307 (1989), doi:10.1524/zkri.1989.187.14.305.
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
Prototype Generator
aflow --proto=AB_tI8_139_e_e --params=$a,c/a,z_{1},z_{2}$