Materials Data on V3ZnFe2O11 by Materials Project

Abstract

V3Fe2ZnO11 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 FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–72°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent ZnO6 octahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with three equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one ZnO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.32 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six VO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.46 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe+2.50+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Fe+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Fe+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe+2.50+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe+2.50+ atom.