Barringerite (Revised Fe$_{2}$P, $C22$) Crystal Structure: A2B_hP9_189_fg_ad-001
| Prototype | Fe$_{2}$P |
| AFLOW prototype label | A2B_hP9_189_fg_ad-001 |
| Strukturbericht designation | $C22$ |
| Mineral name | barringerite |
| ICSD | 200529 |
| Pearson symbol | hP9 |
| Space group number | 189 |
| Space group symbol | $P\overline{6}2m$ |
| AFLOW prototype command |
aflow --proto=A2B_hP9_189_fg_ad-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
Co$_{2}$As, Mg$_{2}$In, Mn$_{2}$P, Ni$_{2}$P, Pd$_{2}$As, Pd$_{2}$Ge, Pd$_{2}$Si, Pt$_{2}$Ge, Pt$_{2}$Si (HT)
- This is not the structure given in (Hermann, 1937) Strukturbericht Vol. II, 95. As noted by (Wyckoff, 1963), that structure was
generally accepted for years, [but] has recently been shown to be incorrect.
This is the corrected structure, as given in Wyckoff and (Villars, 1991). See the original Fe$_{2}$P ($C22$) page for the Strukturbericht version of this crystal. - This is the binary version of the structure. The two iron sites are independent, and can be replaced by different atoms. We put the resulting ternary structures under the ZrNiAl prototype.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | P I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2d) | P II |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2d) | P II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (3f) | Fe I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (3f) | Fe I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (3f) | Fe I |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{4} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3g) | Fe II |
| $\mathbf{B_{8}}$ | = | $x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{4} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3g) | Fe II |
| $\mathbf{B_{9}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3g) | Fe II |
References
- H. Fujii, S. Komura, T. Takeda, T. Okamoto, Y. Ito, and J. Akimitsu, Polarized Neutron Diffraction Study of Fe$_2$P Single Crystal, J. Phys. Soc. Jpn. 46, 1616–1621 (1979), doi:10.1143/JPSJ.46.1616.
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.
Found in
- R. G. W. Wyckoff, Crystal Structure, vol. 1 (Interscience, New York, London, Sydney, 1963).
Prototype Generator
aflow --proto=A2B_hP9_189_fg_ad --params=$a,c/a,x_{3},x_{4}$