NH$_{4}$Br ($B25$) Structure: AB4C_tP12_129_c_i_a-001
| Prototype | BrH$_{4}$N |
| AFLOW prototype label | AB4C_tP12_129_c_i_a-001 |
| Strukturbericht designation | $B25$ |
| ICSD | 26579 |
| Pearson symbol | tP12 |
| Space group number | 129 |
| Space group symbol | $P4/nmm$ |
| AFLOW prototype command |
aflow --proto=AB4C_tP12_129_c_i_a-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
NH$_{4}$I
- Data was taken at -100°C using deuterium.
- The atomic positions were given for setting 1 of space group #129. We have shifted this to setting 2, placing the origin at the inversion site of the structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (2a) | N I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (2a) | N I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Br I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Br I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{7}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{8}}$ | = | $y_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{9}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{11}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
| $\mathbf{B_{12}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8i) | H I |
References
- H. A. Levy and S. W. Peterson, Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases, J. Am. Chem. Soc. 75, 1536–1542 (1953), doi:10.1021/ja01103a006.
Prototype Generator
aflow --proto=AB4C_tP12_129_c_i_a --params=$a,c/a,z_{2},y_{3},z_{3}$