Linzhiite (High Temperature FeSi$_2$) Structure: AB2_tP3_123_a_h-001
- This is the high temperature structure of FeSi$_{2}$. The actual composition is Fe$_{x}$Si$_{2}$ with $x < 1$, and the transition temperature varies with composition between 962 and 1000K. (Villars, 2018) The low temperature structure is body-centered orthorhombic.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2h) | Si I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2h) | Si I |
References
- B. Aronson, A Note on the Compositions and Crystal Structures of MnB$_2$, Mn$_3$Si, Mn$_5$Si$_3$, and FeSi$_2$, Acta Chem. Scand. 14, 1414–1418 (1960), doi:10.3891/acta.chem.scand.14-1414.
Found in
- P. Villars, H. Okamoto, and K. Cenzual, eds., ASM Alloy Phase Diagram Database (ASM International, 2018), chap. Iron-Silicon Binary Phase Diagram (1997 Lindholm M.). Copyright © 2006-2018 ASM International.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=AB2_tP3_123_a_h --params=$a,c/a,z_{2}$