Materials Data on Zn2Cu(AsO4)2 by Materials Project

Abstract

CuZn2(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.03 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom.