Materials Data on Zn3Cu2(AsO4)4 by Materials Project

Abstract

Cu2Zn3(AsO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.30 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.26 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.