Hg$_{3}$S$_{2}$I$_{2}$ Structure: A3B2C2_oI56_74_fhi_2ei_j-001
| Prototype | Hg$_{3}$I$_{2}$S$_{2}$ |
| AFLOW prototype label | A3B2C2_oI56_74_fhi_2ei_j-001 |
| ICSD | 411154 |
| Pearson symbol | oI56 |
| Space group number | 74 |
| Space group symbol | $Imma$ |
| AFLOW prototype command |
aflow --proto=A3B2C2_oI56_74_fhi_2ei_j-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}$ |
Other compounds with this structure
Hg$_{3}$Se$_{2}$I$_{2}$
- FINDSYM rotated this structure by 90° about the $z$-axis and shifted the origin by $(\mathbf{a}_{1} + \mathbf{a}_{2} + \mathbf{a}_{3})/4$ compared to the structure in (Beck, 2000).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4e) | I I |
| $\mathbf{B_{2}}$ | = | $- \left(z_{1} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (4e) | I I |
| $\mathbf{B_{3}}$ | = | $\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4e) | I II |
| $\mathbf{B_{4}}$ | = | $- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4e) | I II |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (8f) | Hg I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (8f) | Hg I |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (8f) | Hg I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (8f) | Hg I |
| $\mathbf{B_{9}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Hg II |
| $\mathbf{B_{10}}$ | = | $\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Hg II |
| $\mathbf{B_{11}}$ | = | $\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Hg II |
| $\mathbf{B_{12}}$ | = | $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Hg II |
| $\mathbf{B_{13}}$ | = | $\left(z_{5} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8i) | Hg III |
| $\mathbf{B_{14}}$ | = | $\left(z_{5} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8i) | Hg III |
| $\mathbf{B_{15}}$ | = | $- \left(z_{5} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8i) | Hg III |
| $\mathbf{B_{16}}$ | = | $- \left(z_{5} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8i) | Hg III |
| $\mathbf{B_{17}}$ | = | $\left(z_{6} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8i) | I III |
| $\mathbf{B_{18}}$ | = | $\left(z_{6} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8i) | I III |
| $\mathbf{B_{19}}$ | = | $- \left(z_{6} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8i) | I III |
| $\mathbf{B_{20}}$ | = | $- \left(z_{6} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8i) | I III |
| $\mathbf{B_{21}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{22}}$ | = | $\left(- y_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{23}}$ | = | $\left(y_{7} - z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(- x_{7} + y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{24}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{25}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{26}}$ | = | $\left(y_{7} - z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{27}}$ | = | $\left(- y_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
| $\mathbf{B_{28}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | S I |
References
- J. Beck and S. Hedderich, Synthesis and Crystal Structure of Hg$_{3}$S$_{2}$I$_{2}$ and Hg$_{3}$Se$_{2}$I$_{2}$, New Members of the Hg$_{3}$E$_{2}$X$_{2}$ Family, Journal of Solid State Chemistry 151, 73–76 (2000), doi:10.1006/jssc.1999.8624.
Prototype Generator
aflow --proto=A3B2C2_oI56_74_fhi_2ei_j --params=$a,b/a,c/a,z_{1},z_{2},x_{3},y_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},y_{7},z_{7}$