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 |
| CCDC | 1705425 |
| 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, Cr$_{2}$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), S$_{2}$U
- 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. There are two possible tenary versions:
- The two iron sites are independent, and can be replaced by different atoms. We put the resulting ternary structures under the ZrNiAl prototype.
- The two potassium sites are also independent, that ternary structure can be represented by Zr$_{6}$CoAs$_{2}$.
- The quaternary version of this structure has different species on all four Wyckoff sites. We represent this by the Tb$_{3}$Mn$_{3}$Ga$_{2}$Si structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
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).
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=A2B_hP9_189_fg_ad --params=$a,c/a,x_{3},x_{4}$