Materials Data on V3Zn2GaO11 by Materials Project

Abstract

GaZn2V3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one GaO6 octahedra, corners with three equivalent VO4 tetrahedra, and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.03–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.08 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+, one Zn2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Zn2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Zn2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ga3+ atoms.