α-ThCl$_{4}$ Structure: A4B_tI20_88_f_a-001
| Prototype | Cl$_{4}$Th |
| AFLOW prototype label | A4B_tI20_88_f_a-001 |
| ICSD | 6055 |
| Pearson symbol | tI20 |
| Space group number | 88 |
| Space group symbol | $I4_1/a$ |
| AFLOW prototype command |
aflow --proto=A4B_tI20_88_f_a-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
ThBr$_{4}$
- $\alpha$–ThCl$_{4}$ is stable below 405°C. Above that temperature it transforms into $\beta$–ThCl$_{4}$. (Mason, 1974)
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (4a) | Th I |
| $\mathbf{B_{2}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (4a) | Th I |
| $\mathbf{B_{3}}$ | = | $\left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + z_{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{4}}$ | = | $\left(- y_{2} + z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - z_{2}\right) \, \mathbf{a}_{2}- \left(x_{2} + y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{5}}$ | = | $\left(x_{2} + z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - z_{2}\right) \, \mathbf{a}_{2}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{2} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{6}}$ | = | $\left(- x_{2} + z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{2} + y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{2} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{7}}$ | = | $- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}- \left(x_{2} + z_{2}\right) \, \mathbf{a}_{2}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{8}}$ | = | $\left(y_{2} - z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} - z_{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{9}}$ | = | $- \left(x_{2} + z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} - z_{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{2} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16f) | Cl I |
| $\mathbf{B_{10}}$ | = | $\left(x_{2} - z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} + z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} - y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{2} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16f) | Cl I |
References
- J. T. Mason, M. C. Jha, and P. Chiotti, Crystal Structures of the ThCl$_{4}$ Polymorphs, J. Less-Common Met. 34, 143–151 (1974), doi:10.1016/0022-5088(74)90224-0.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=A4B_tI20_88_f_a --params=$a,c/a,x_{2},y_{2},z_{2}$