Averievite [(CsCl)Cu$_{5}$O$_{2}$(PO$_{4}$)$_{2}$] Structure: AB3C5D10E2_hP21_164_a_bc_de_2di_d-001
| Prototype | ClCsCu$_{5}$O$_{2}$(PO$_{4}$)$_{2}$ |
| AFLOW prototype label | AB3C5D10E2_hP21_164_a_bc_de_2di_d-001 |
| Mineral name | averievite |
| ICSD | 30938 |
| CCDC | 2048047 |
| Pearson symbol | hP21 |
| Space group number | 164 |
| Space group symbol | $P\overline{3}m1$ |
| AFLOW prototype command |
aflow --proto=AB3C5D10E2_hP21_164_a_bc_de_2di_d-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak z_{7}, \allowbreak x_{9}, \allowbreak z_{9}$ |
Other compounds with this structure
(CsCl)Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$
- Averievite is characterized by the presence of a backbone composed of Cu$_{5}$O$_{2}$ clusters and either VO$_{4}$ or PO$_{4}$ tetrahedra. The exact structure depends on atoms added to the backbone. We have included several averievite structures in the Encyclopedia:
- Stoiberite, Cu$_{5}$(VO$_{4}$)$_{2}$,
- (ClCu)$_{2}$Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$,
- Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$·CuCl$_{2}$,
- (CsCl)Cu$_{5}$O$_{2}$(PO$_{4}$)$_{2}$ (this structure),
- Monoclinic (CsCl)Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$,
- Trigonal (CsCl)Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$, and
- (KBr)Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$.
- See (Starov, 1997), (Botana, 2018), and (Kornyakov, 2021) for more information.
- In the current structure the Cs I (1b) Wyckoff position is occupied 60% of the time, while the Cs II (2c) Wyckoff position is occupied 20% of the time. This presumably means that only one of the three sites, (0 0 0), (0, 0, z$_{3}$) or (0, 0, -z$_{3}$) is occupied in any unit cell. The distance between the (1b) and (2c) sites is 0.43Å, so it may be easier to think of this as one atom with a very large atomic displacement along the z-axis.
- (Botana, 2018) describe a similar structure for the high-temperature (400K) form of (CsCl)Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$. In that structure the Cs (1b) site is unoccupied and the Cs (2c) site is half-filled.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Cl I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Cs I |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{3}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (2c) | Cs II |
| $\mathbf{B_{4}}$ | = | $- z_{3} \, \mathbf{a}_{3}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (2c) | Cs II |
| $\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2d) | Cu I |
| $\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2d) | Cu I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (2d) | O I |
| $\mathbf{B_{8}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (2d) | O I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (2d) | O II |
| $\mathbf{B_{10}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (2d) | O II |
| $\mathbf{B_{11}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (2d) | P I |
| $\mathbf{B_{12}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (2d) | P I |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}$ | (3e) | Cu II |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}$ | (3e) | Cu II |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (3e) | Cu II |
| $\mathbf{B_{16}}$ | = | $x_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (6i) | O III |
| $\mathbf{B_{17}}$ | = | $x_{9} \, \mathbf{a}_{1}+2 x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{9} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (6i) | O III |
| $\mathbf{B_{18}}$ | = | $- 2 x_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{9} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (6i) | O III |
| $\mathbf{B_{19}}$ | = | $- x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\sqrt{3}a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (6i) | O III |
| $\mathbf{B_{20}}$ | = | $2 x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{9} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (6i) | O III |
| $\mathbf{B_{21}}$ | = | $- x_{9} \, \mathbf{a}_{1}- 2 x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{9} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (6i) | O III |
References
- I. V. Kornyakov, V. A. Vladimirova, O. I. Siidra, and S. V. Krivovichev, Expanding the Averievite Family, (MX)Cu$_{5}$O$_{2}$(T$^{5+}$O$_{4}$)$_{2}$ (T$^{5+}$ = P, V; M = K, Rb, Cs, Cu; X = Cl, Br): Synthesis and Single-Crystal X-ray Diffraction Study, Molecules 26, 1833 (2021), doi:10.3390/molecules26071833.
- G. L. Starova, S. V. Krivovichev, V. S. Fundamensky, and S. K. Filatov, The crystal structure of averievite, Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}\cdot$nMX; comparison with related compounds, Mineral. Mag. 61, 441–446 (1997).
- A. S. Botana, H. Zheng, S. H. Lapidus, J. F. Mitchell, and M. R. Norman, Averievite: A copper oxide kagome antiferromagnet, Phys. Rev. B 98, August (2018), doi:10.1103/PhysRevB.98.054421.
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=AB3C5D10E2_hP21_164_a_bc_de_2di_d --params=$a,c/a,z_{3},z_{4},z_{5},z_{6},z_{7},x_{9},z_{9}$