CsFeS$_{2}$ (100K) Structure: ABC2_oI16_71_e_g_fi-001
| Prototype | CsFeS$_{2}$ |
| AFLOW prototype label | ABC2_oI16_71_e_g_fi-001 |
| ICSD | 53234 |
| Pearson symbol | oI16 |
| Space group number | 71 |
| Space group symbol | $Immm$ |
| AFLOW prototype command |
aflow --proto=ABC2_oI16_71_e_g_fi-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak y_{3}, \allowbreak z_{4}$ |
Other compounds with this structure
RbFeS$_{2}$
- This structure is stable at 100K and above. At 40K the structure is triclinic, with as yet undetermined atomic positions. (Ito, 1985)
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}$ | (4e) | Cs I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}$ | (4e) | Cs I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | S I |
| $\mathbf{B_{5}}$ | = | $y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}$ | (4g) | Fe I |
| $\mathbf{B_{6}}$ | = | $- y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}$ | (4g) | Fe I |
| $\mathbf{B_{7}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4i) | S II |
| $\mathbf{B_{8}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4i) | S II |
References
- Y. Ito, M. Nishi, C. F. Majkrzak, and L. Passell, Low Temperature Powder Neutron Diffraction Studies of CsFeS$_{2}$, J. Phys. Soc. Japan 54, 348–357 (1985), doi:10.1143/JPSJ.54.348.
Found in
- P. Villars, CsFeS2 (100K) Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
Prototype Generator
aflow --proto=ABC2_oI16_71_e_g_fi --params=$a,b/a,c/a,x_{1},x_{2},y_{3},z_{4}$