Materials Data on NaMn2V3(PbO6)2 by Materials Project

Abstract

NaPb2Mn2V3O12 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.75 Å) Na–O bond lengths. 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 equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–O bond lengths are 1.76 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.18 Å) and four longer (2.20 Å) Mn–O bond lengths. Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, one Mn2+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, one Mn2+, and one Pb2+ atom.