Hexagonal BiI$_{3}$ Structure: AB3_hP8_162_c_k-001
| Prototype | BiI$_{3}$ |
| AFLOW prototype label | AB3_hP8_162_c_k-001 |
| ICSD | 20676 |
| CCDC | 1598437 |
| Pearson symbol | hP8 |
| Space group number | 162 |
| Space group symbol | $P\overline{3}1m$ |
| AFLOW prototype command |
aflow --proto=AB3_hP8_162_c_k-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
TiCl$_{3}$
- BiI$_{3}$ has also been reported in the rhombohedral $D0_{5}$ structure. The Bi-I bonds are similar in both structures, with the only difference being the stacing of the layers.
- Note that although the lattice is hexagonal, the symmetry is trigonal.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | Bi I |
| $\mathbf{B_{2}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | Bi I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{2} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (6k) | I I |
| $\mathbf{B_{4}}$ | = | $x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{2} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (6k) | I I |
| $\mathbf{B_{5}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+c z_{2} \,\mathbf{\hat{z}}$ | (6k) | I I |
| $\mathbf{B_{6}}$ | = | $- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{2} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (6k) | I I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{2} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (6k) | I I |
| $\mathbf{B_{8}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (6k) | I I |
References
- Z. G. Pinkser, The electron diffraction analysis of BiI$_{3}$ and the modern ideas on the structure of the layered lattices, Trudy Instituta Kristallografii, Akademiya Nauk SSSR 7, 35–48 (1952).
Found in
- Inorganic Crystal Structure Database. Entry 20676 (BiI3).
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=AB3_hP8_162_c_k --params=$a,c/a,x_{2},z_{2}$