Ta$_{2}$PdSe$_{6}$ Structure: AB6C2_mC18_12_a_3i_i-004
| Prototype | PdSe$_{6}$Ta$_{2}$ |
| AFLOW prototype label | AB6C2_mC18_12_a_3i_i-004 |
| ICSD | 61005 |
| Pearson symbol | mC18 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=AB6C2_mC18_12_a_3i_i-004
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
Nb$_{2}$PdS$_{6}$, Nb$_{2}$PdSe$_{6}$, Ta$_{2}$PdS$_{6}$
- (Keszler, 1985) gave the structure in the $I2/m$ setting of space group #12. We used FINDSYM to change this to the standard $C2/m$ setting. Because of this change our primitive vectors are linear combinations of the original ones, and the lattice has been rotated.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Pd I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Se I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Se I |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Se II |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Se II |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Se III |
| $\mathbf{B_{7}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Se III |
| $\mathbf{B_{8}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Ta I |
| $\mathbf{B_{9}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Ta I |
References
- D. A. Keszler, P. J. Squattrito, N. E. Brese, J. A. Ibers, M. Shang, and J. Lu, New layered ternary chalcogenides: tantalum palladium sulfide (Ta$_{2}$PdS$_{6}$), tantalum palladium selenide (Ta$_{2}$PdSe$_{6}$), niobium palladium sulfide (Nb$_{2}$PdS$_{6}$), niobium palladium selenide (Nb$_{2}$PdSe$_{6}$), Inorg. Chem. pp. 3063–3067 (1985), doi:10.1021/ic00213a038.
Prototype Generator
aflow --proto=AB6C2_mC18_12_a_3i_i --params=$a,b/a,c/a,\beta,x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5}$