Si$_{2}$U$_{3}$ ($D5_{a}$) Structure: A2B3_tP10_127_g_ah-001
| Prototype | Si$_{2}$U$_{3}$ |
| AFLOW prototype label | A2B3_tP10_127_g_ah-001 |
| Strukturbericht designation | $D5_{a}$ |
| ICSD | 73695 |
| Pearson symbol | tP10 |
| Space group number | 127 |
| Space group symbol | $P4/mbm$ |
| AFLOW prototype command |
aflow --proto=A2B3_tP10_127_g_ah-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}$ |
Other compounds with this structure
Al$_{2}$Th$_{3}$, B$_{2}$Mo$_{3}$, B$_{2}$Nb$_{3}$, B$_{2}$Ta$_{3}$, B$_{2}$V$_{3}$, Be$_{2}$Nb$_{3}$, Be$_{2}$Ta$_{3}$, Ga$_{2}$Nb$_{3}$, Ga$_{2}$Ta$_{3}$, Ga$_{2}$Zr$_{3}$, Ge$_{2}$Th$_{3}$, Pd$_{2}$Dy$_{3}$, Pd$_{2}$Ho$_{3}$, Si$_{2}$Hf$_{3}$, Si$_{2}$Th$_{3}$, Si$_{2}$Zr$_{3}$
- If we consider the Si$_{2}$ dimers as a pseudo-atom then this is a tetragonal distortion of the Cu$_{3}$Au ($L1_{2}$) structure.
- Mo$_{2}$FeB$_{2}$ is the ternary form of this structure.
- We use the lattice constants taken by (Remsching, 1992) at 1200$^\circ$C, while the ICSD entry uses what are apparently the room temperature values.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | U I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (2a) | U I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (4g) | Si I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (4g) | Si I |
| $\mathbf{B_{5}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}$ | (4g) | Si I |
| $\mathbf{B_{6}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}$ | (4g) | Si I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | U II |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | U II |
| $\mathbf{B_{9}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | U II |
| $\mathbf{B_{10}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | U II |
References
- K. Remschnig, T. L. Bihan, H. Noël, and P. Rogl, Structural chemistry and magnetic behavior of binary uranium silicides, J. Solid State Chem. 97, 391–399 (1992), doi:10.1016/0022-4596(92)90048-Z.
Found in
- P. Villars, K. Cenzual, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, V. Kuprysyuk, I. Savesyuk, and R. Zaremba, Landolt-Börnstein - Group III Condensed Matter (2012). URL http://materials.springer.com/lb/docs/sm_lbs_978-3-642-22847-6_359.
Prototype Generator
aflow --proto=A2B3_tP10_127_g_ah --params=$a,c/a,x_{2},x_{3}$