DOI: 10.17188/1318045
title: Materials Data on Ca3V2(BiO6)2 by Materials Project

description: Ca3V2(BiO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent BiO6 pentagonal pyramids, corners with three VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, a cornercorner with one BiO6 pentagonal pyramid, corners with three VO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with three VO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, an edgeedge with one BiO6 pentagonal pyramid, an edgeedge with one VO4 tetrahedra, and a faceface with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.78 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 corners with four CaO7 pentagonal bipyramids and edges with two CaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five CaO7 pentagonal bipyramids, corners with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.91 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four CaO7 pentagonal bipyramids, corners with two equivalent VO4 tetrahedra, and edges with two CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.38 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form edge-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one V5+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form edge-sharing OCa2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi4+ atom.