Tl$_{3}$VS$_{4}$ Structure: A4B3C_cI16_217_c_b_a-001
| Prototype | S$_{4}$Tl$_{3}$V |
| AFLOW prototype label | A4B3C_cI16_217_c_b_a-001 |
| ICSD | 16572 |
| Pearson symbol | cI16 |
| Space group number | 217 |
| Space group symbol | $I\overline{4}3m$ |
| AFLOW prototype command |
aflow --proto=A4B3C_cI16_217_c_b_a-001
--params=$a, \allowbreak x_{3}$ |
Other compounds with this structure
Tl$_{3}$NbS$_{4}$, Tl$_{3}$NbSe$_{4}$, Tl$_{3}$TaS$_{4}$, Tl$_{3}$TaSe$_{4}$, Tl$_{3}$VSe$_{4}$
- When $x_{3} = 1/4$ all of the atoms are on the sites of a body-centered cubic lattice, and this structure becomes identical with our model $cI16$ ferrite structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | V I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (6b) | Tl I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6b) | Tl I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6b) | Tl I |
| $\mathbf{B_{5}}$ | = | $2 x_{3} \, \mathbf{a}_{1}+2 x_{3} \, \mathbf{a}_{2}+2 x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{6}}$ | = | $- 2 x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{7}}$ | = | $- 2 x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{8}}$ | = | $- 2 x_{3} \, \mathbf{a}_{1}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (8c) | S I |
References
- C. Crevecoeur, Some ternary thallium chalcogenides, Acta Cryst. 17, 757 (1964), doi:10.1107/S0365110X64001864.
Found in
- W. B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys, Volume 2, International Series of Monographs on Metal Physics and Physical Metallurgy, vol. 8 (Pergamon Press, Oxford, London, Edinburgh, New York, Toronto, Sydney, Paris, Braunschweig, 1967).
Prototype Generator
aflow --proto=A4B3C_cI16_217_c_b_a --params=$a,x_{3}$