NH$_{4}$H$_{2}$PO$_{2}$ ($F5_{7}$) Structure: A2BC2D_oC24_67_m_a_n_g-001
| Prototype | H$_{2}$(NH$_{4}$)O$_{2}$P |
| AFLOW prototype label | A2BC2D_oC24_67_m_a_n_g-001 |
| Strukturbericht designation | $F5_{7}$ |
| ICSD | 26929 |
| CCDC | 1602298 |
| Pearson symbol | oC24 |
| Space group number | 67 |
| Space group symbol | $Cmme$ |
| AFLOW prototype command |
aflow --proto=A2BC2D_oC24_67_m_a_n_g-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}$ |
- (Zachriasen, 1934) state that the H atoms in the ammonium ion must be along the lines between the nitrogen and oxygen atoms, but give no further information, so we only provide the position of the nitrogen atoms (labeled as NH$_{4}$).
- The data for this structure was presented in the $Acmm$ setting of space group #67. We transformed this to the standard $Cmma$ setting using FINDSYM.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}$ | (4a) | N I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}$ | (4a) | N I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4g) | P I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4g) | P I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8m) | H I |
| $\mathbf{B_{6}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8m) | H I |
| $\mathbf{B_{7}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8m) | H I |
| $\mathbf{B_{8}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8m) | H I |
| $\mathbf{B_{9}}$ | = | $\left(x_{4} + \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8n) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{4} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8n) | O I |
| $\mathbf{B_{11}}$ | = | $- \left(x_{4} - \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{3}{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8n) | O I |
| $\mathbf{B_{12}}$ | = | $\left(x_{4} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{3}{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8n) | O I |
References
- W. H. Zachariasen and R. C. L. Mooney, The Structure of the Hypophosphite Group as Determined from the Crystal Lattice of Ammonium Hypophosphite, J. Chem. Phys. 2, 34–37 (1934), doi:10.1063/1.1749354.
Found in
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A2BC2D_oC24_67_m_a_n_g --params=$a,b/a,c/a,z_{2},y_{3},z_{3},x_{4},z_{4}$