Materials Data on V2Ni2PbO8 by Materials Project

Abstract

PbNi2V2O8 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ni2+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two equivalent Ni2+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two equivalent Ni2+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ni2+, and two equivalent Pb2+ atoms.