Zr$_{6}$CoAs$_{2}$: A2BC6_hP9_189_c_b_fg-002
| Prototype | As$_{2}$CoZr$_{3}$ |
| AFLOW prototype label | A2BC6_hP9_189_c_b_fg-002 |
| ICSD | 83932 |
| CCDC | 1643955 |
| Pearson symbol | hP9 |
| Space group number | 189 |
| Space group symbol | $P\overline{6}2m$ |
| AFLOW prototype command |
aflow --proto=A2BC6_hP9_189_c_b_fg-002
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
Dy$_{6}$FeSb$_{2}$, Dy$_{6}$RuTe$_{2}$, Er$_{6}$CoSb$_{2}$, Er$_{6}$MnBi$_{2}$, Gd$_{6}$FeBi$_{2}$, Hf$_{6}$GeSb$_{2}$, Ho$_{6}$FeBi$_{2}$, Ho$_{6}$FeSb$_{2}$, Ho$_{6}$MnTe$_{2}$, Ho$_{6}$RhBi$_{2}$, Lu$_{6}$FeSb$_{2}$, Sc$_{6}$CoTe$_{2}$, Sc$_{6}$FeSb$_{2}$, Sc$_{6}$FeTe$_{2}$, Sc$_{6}$MnTe$_{2}$, Sc$_{6}$NiTe$_{2}$, Sc$_{6}$OsTe$_{2}$, Sc$_{6}$RhTe$_{2}$, Tb$_{6}$FeBi$_{2}$, Tb$_{6}$FeSb$_{2}$, Ti$_{6}$BSi$_{2}$, Tm$_{6}$FeSb$_{2}$, Y$_{6}$FeSb$_{2}$, Zr$_{6}$CoAl$_{2}$, Zr$_{6}$CuBi$_{2}$, Zr$_{6}$GeSb$_{2}$
- This is a ternary form of Barringerite (Fe$_{2}$P).
- We represent the quaternary form of this structure, with each of the four Wyckoff positions filled by a different atomic species, by the Tb$_{3}$Mn$_{3}$Ga$_{2}$Si structure.
- (Kleinke, 1997) either incorrectly labels the zirconium (3g) and (3f) sites or misstates the coordinates. The distances given in the paper are consistent with the coordinates given, so we assume the sites were mislabeled.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Co I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | As I |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | As I |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (3f) | Zr 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) | Zr I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (3f) | Zr 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) | Zr 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) | Zr 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) | Zr II |
References
- H. Kleinke, Zr$_{6}$CoAs$_{2}$, the first zirconium cobalt arsenide: a new ordered variant of the Fe2P type, J. Alloys Compd. 252, L29–L31 (1997), doi:10.1016/S0925-8388(96)03120-9.
Found in
- Inorganic Crystal Structure Database}. Entry 83932 (Zr$_{6}$CoAl$_{2$).
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A2BC6_hP9_189_c_b_fg --params=$a,c/a,x_{3},x_{4}$