Low temperature FeS Structure: AB_oF8_22_a_c-001
| Prototype | FeS |
| AFLOW prototype label | AB_oF8_22_a_c-001 |
| Pearson symbol | oF8 |
| Space group number | 22 |
| Space group symbol | $F222$ |
| AFLOW prototype command |
aflow --proto=AB_oF8_22_a_c-001
--params=$a, \allowbreak b/a, \allowbreak c/a$ |
- This is the stable structure of iron sulfide below 242K. Above that temperature it is in the zincblende ($B3$) structure. (Wintenberger, 1978).
- This data was taken at 81K. We follow (Villars, 2016) and rearrange the axis, as well as reversing the positions of the iron and sulfur atoms.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | S I |
References
- M. Wintenberger and J. L. Buevoz, Structure magnetique du sulfure de fer FeS de type blende, Solid State Commun. 27, 511–513 (1978), doi:10.1016/0038-1098(78)90383-6.
Found in
- P. Villars, FeS Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database).
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=AB_oF8_22_a_c --params=$a,b/a,c/a$