Cs$_{3}$P$_{7}$ Structure: A3B7_tP40_76_3a_7a-001
| Prototype | Cs$_{3}$P$_{7}$ |
| AFLOW prototype label | A3B7_tP40_76_3a_7a-001 |
| ICSD | 62259 |
| Pearson symbol | tP40 |
| Space group number | 76 |
| Space group symbol | $P4_1$ |
| AFLOW prototype command |
aflow --proto=A3B7_tP40_76_3a_7a-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4a) | Cs I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs I |
| $\mathbf{B_{3}}$ | = | $- y_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs I |
| $\mathbf{B_{4}}$ | = | $y_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4a) | Cs II |
| $\mathbf{B_{6}}$ | = | $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs II |
| $\mathbf{B_{7}}$ | = | $- y_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs II |
| $\mathbf{B_{8}}$ | = | $y_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs II |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4a) | Cs III |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs III |
| $\mathbf{B_{11}}$ | = | $- y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs III |
| $\mathbf{B_{12}}$ | = | $y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | Cs III |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4a) | P I |
| $\mathbf{B_{14}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P I |
| $\mathbf{B_{15}}$ | = | $- y_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P I |
| $\mathbf{B_{16}}$ | = | $y_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P I |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4a) | P II |
| $\mathbf{B_{18}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P II |
| $\mathbf{B_{19}}$ | = | $- y_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P II |
| $\mathbf{B_{20}}$ | = | $y_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P II |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4a) | P III |
| $\mathbf{B_{22}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P III |
| $\mathbf{B_{23}}$ | = | $- y_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P III |
| $\mathbf{B_{24}}$ | = | $y_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P III |
| $\mathbf{B_{25}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (4a) | P IV |
| $\mathbf{B_{26}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P IV |
| $\mathbf{B_{27}}$ | = | $- y_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P IV |
| $\mathbf{B_{28}}$ | = | $y_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P IV |
| $\mathbf{B_{29}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4a) | P V |
| $\mathbf{B_{30}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P V |
| $\mathbf{B_{31}}$ | = | $- y_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P V |
| $\mathbf{B_{32}}$ | = | $y_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P V |
| $\mathbf{B_{33}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+a y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4a) | P VI |
| $\mathbf{B_{34}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- a y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P VI |
| $\mathbf{B_{35}}$ | = | $- y_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{9} \,\mathbf{\hat{x}}+a x_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P VI |
| $\mathbf{B_{36}}$ | = | $y_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{9} \,\mathbf{\hat{x}}- a x_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P VI |
| $\mathbf{B_{37}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+a y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4a) | P VII |
| $\mathbf{B_{38}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- a y_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | P VII |
| $\mathbf{B_{39}}$ | = | $- y_{10} \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{10} \,\mathbf{\hat{x}}+a x_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P VII |
| $\mathbf{B_{40}}$ | = | $y_{10} \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{10} \,\mathbf{\hat{x}}- a x_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (4a) | P VII |
References
- T. Meyer, W. Hönle, and H. G. von Schnering, Tricäsiumheptaphosphid Cs$_{3}$P$_{7}$: Darstellung, Struktur und Eigenschaften, Z. Anorganische und Allgemeine Chemie 552, 69–80 (1987), doi:10.1002/zaac.19875520907.
Found in
- R. J. D. Tilley, Crystals and Crystal Structures (Wiley, Chichester, England, 2006), chap. 5, p. 102.
Prototype Generator
aflow --proto=A3B7_tP40_76_3a_7a --params=$a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10}$