SnI$_{4}$ (D1$_{1}$) Structure: A4B_cP40_205_cd_c-001
| Prototype | I$_{4}$Sn |
| AFLOW prototype label | A4B_cP40_205_cd_c-001 |
| ICSD | 38140 |
| Pearson symbol | cP40 |
| Space group number | 205 |
| Space group symbol | $Pa\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A4B_cP40_205_cd_c-001
--params=$a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
SiI$_{4}$, TiBr$_{4}$, TiI$_{4}$, Ni(CO)$_{4}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{5}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{6}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{7}}$ | = | $x_{1} \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{8}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (8c) | I I |
| $\mathbf{B_{9}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{11}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{12}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{13}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{14}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{15}}$ | = | $x_{2} \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{16}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Sn I |
| $\mathbf{B_{17}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{19}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{20}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{21}}$ | = | $z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a y_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{22}}$ | = | $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{23}}$ | = | $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{24}}$ | = | $- z_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{25}}$ | = | $y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{26}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{27}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{28}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{29}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{30}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{31}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{32}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{33}}$ | = | $- z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a y_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{34}}$ | = | $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a y_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{35}}$ | = | $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{36}}$ | = | $z_{3} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{37}}$ | = | $- y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{38}}$ | = | $y_{3} \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{39}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (24d) | I II |
| $\mathbf{B_{40}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | I II |
References
- F. Meller and I. Fankuchen, The crystal structure of tin tetraiodide, Acta Cryst. 8, 343–344 (1985), doi:10.1107/S0365110X55001035.
Found in
- Y. Fujii, M. Kowaka, and A. Onodera, The pressure-induced metallic amorphous state of SnI$_{4}$. I. A novel crystal-to-amorphous transition studied by X-ray scattering, J. Phys. C: Solid State Phys. 18, 789–797 (1985).
Prototype Generator
aflow --proto=A4B_cP40_205_cd_c --params=$a,x_{1},x_{2},x_{3},y_{3},z_{3}$