Materials Data on Mn5V2Pb3O16 by Materials Project

Abstract

Pb3Mn5V2O16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with three equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.11 Å) and three longer (2.21 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.20+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Mn+3.20+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.20+ atoms.