Materials Data on MgV2(BiO5)2 by Materials Project

Abstract

MgV2(BiO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four VO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent MgO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.70 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two VO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Bi–O bond distances ranging from 2.14–2.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one V5+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one V5+, and one Bi4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi4+ atom.