Ta$_{2}$P Structure: AB2_oP36_58_3g_6g-001
| Prototype | PTa$_{2}$ |
| AFLOW prototype label | AB2_oP36_58_3g_6g-001 |
| ICSD | 87507 |
| Pearson symbol | oP36 |
| Space group number | 58 |
| Space group symbol | $Pnnm$ |
| AFLOW prototype command |
aflow --proto=AB2_oP36_58_3g_6g-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak x_{9}, \allowbreak y_{9}$ |
Other compounds with this structure
Ta$_{2}$As, Ta$_{2}$S, Zr$_{2}$Se
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}$ | = | $a x_{1} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}$ | (4g) | P I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}$ | (4g) | P I |
| $\mathbf{B_{3}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | P I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | P I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}$ | = | $a x_{2} \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}$ | (4g) | P II |
| $\mathbf{B_{6}}$ | = | $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}$ | (4g) | P II |
| $\mathbf{B_{7}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | P II |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | P II |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}$ | (4g) | P III |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}$ | (4g) | P III |
| $\mathbf{B_{11}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | P III |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | P III |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}$ | (4g) | Ta I |
| $\mathbf{B_{14}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}$ | (4g) | Ta I |
| $\mathbf{B_{15}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta I |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta I |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}$ | (4g) | Ta II |
| $\mathbf{B_{18}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}$ | (4g) | Ta II |
| $\mathbf{B_{19}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta II |
| $\mathbf{B_{20}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta II |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}$ | (4g) | Ta III |
| $\mathbf{B_{22}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}$ | (4g) | Ta III |
| $\mathbf{B_{23}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta III |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta III |
| $\mathbf{B_{25}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}$ | (4g) | Ta IV |
| $\mathbf{B_{26}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}$ | (4g) | Ta IV |
| $\mathbf{B_{27}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta IV |
| $\mathbf{B_{28}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta IV |
| $\mathbf{B_{29}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}$ | (4g) | Ta V |
| $\mathbf{B_{30}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}$ | (4g) | Ta V |
| $\mathbf{B_{31}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta V |
| $\mathbf{B_{32}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta V |
| $\mathbf{B_{33}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}$ | (4g) | Ta VI |
| $\mathbf{B_{34}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}$ | (4g) | Ta VI |
| $\mathbf{B_{35}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta VI |
| $\mathbf{B_{36}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Ta VI |
References
- T. E. Weirich, S. Hovmöller, H. Kalpen, R. Ramlau, and A. Simon, Electron Diffraction Versus X-ray Diffraction – a Comparative Study of the Ta$_2$P Structure, Crystallogr. Rep. 43, 956–967 (1998). Translated from Kristallografiya, 43 1015 (1998).
Found in
- T. E. Weirich, The crystal structure of Zr$_2$Se reinvestigated by electron crystallography and X-ray powder diffraction, Crystallogr. Rep. 49, 379–389 (2004), doi:10.1134/1.1756636. Translated from Kristallografiya, 49, 455 (2004).
Prototype Generator
aflow --proto=AB2_oP36_58_3g_6g --params=$a,b/a,c/a,x_{1},y_{1},x_{2},y_{2},x_{3},y_{3},x_{4},y_{4},x_{5},y_{5},x_{6},y_{6},x_{7},y_{7},x_{8},y_{8},x_{9},y_{9}$