Materials Data on MnV2(PbO4)2 by Materials Project

Abstract

V2Mn(PbO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.11 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Mn2+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, two equivalent Mn2+, and one Pb2+ atom.