Materials Data on V2Ni3Te3O16 by Materials Project

Abstract

V2Ni3Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.31 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.56 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four equivalent TeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four equivalent NiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+3.33+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+3.33+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Ni+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Ni+3.33+ atoms.