Encyclopedia of Crystallographic Prototypes

Averievite [Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}\cdot$CuCl$_{2}$] Structure: A2B7C10D2_hP21_143_2a_2abcd_2b2c2d_bc-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, including
  • Stoiberite, Cu$_{5}$(VO$_{4}$)$_{2}$,
  • (ClCu)$_{2}$Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$,
  • Cu$_{5}$O$_{2}$(VO$_{4}$)$_{2}$·CuCl$_{2}$ (this structure),
  • (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$_{4}$)$_{2}$.
• The current sample builds on stoiberite by including (0001) lines of CuCl$_{2}$ distributed in the interstitials between the tetrahedra. Other configurations are possible, see (Botana, 2018) and (Kornyakov, 2021).
• The published report of (Starov, 1997), as well as the ICSD entry, omit the O VI atoms and so destroy the VO$_{4}$ tetrahedra. The American Mineralogist Crystal Structure Database entry lists the Wyckoff position for these atoms, noting that this correction was made by S. V. Krivovichev in 2005.
• The Cu I site is occupied 69% of the time and the Cu II site 32% of the time. This gives the observed stoichiometry. These two atom types are on the CuCl$_{2}$ lines.
• (Starov, 1997) also give the occupation of the Cl I site as 102% and the Cl II site as 97%.
• AFLOW shifts the origin of this structure, moving it from the reported Cu III site to the Cl I site.
• Space group $P3$ #143 allows an arbitrary choice for the $z$-axis origin. We follow (Starova, 1997) and set $z_{9} = 0$ for the Cu III Wyckoff position.
• $P3$ allows chiral structures so any reflection, e.g. $z \rightarrow -z$ will transform the structure into its enantiomorphic image.

Trigonal (Hexagonal) primitive vectors

References

• 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.
• 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.

Found in

• R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

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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