Encyclopedia of Crystallographic Prototypes

Averievite [(ClCu)$_{2}$Cu$_{5}$O$_{2}$(PO$_{4}$)$_{2}$] Structure: A18B15C10D2_hP45_164_ij_abcdei_2di_d-001

• 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 the 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$_{4}$)$_{2}$ (this structure),
  • Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$·CuCl$_{2}$,
  • (CsCl)Cu$_{5}$O$_{2}$(PO$_{4}$)$_{2}$,
  • 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.
• While all averievites have considerable disorder, (ClCu)$_{2}$Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$ has more disorder than most:
  • The Cu I (1a) site is occupied 49.3% of the time
  • The Cu II (1b) occupation is 53.6%
  • The Cu III (2c) occupation is 35.6%
  • The Cu IV (2d) occupation is 36.0%
  • The Cl I (6i) occupation is 8.0%
  • The Cu VI (6i) occupation is 21.0%
  • The Cl II (12i) occupation is 16.4%.
• These occupations lead to the compound Cl$_{2.064}$Cu$_{6.721}$O$_{10}$V$_{2}$ which becomes (Cl$_{2.064}$Cu$_{1.721}$)Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$ in standard averievite notation.
• We have shifted the origin by 1/2 c $\hat{z}$, swaping the (1a) and (1b) sites and moving the experimental Cu (3f) site to Cu (3e).

Trigonal (Hexagonal) primitive vectors

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

• CIF

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