Materials Data on MnRe(PbO3)2 by Materials Project

Abstract

Pb2MnReO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There is four shorter (1.91 Å) and two longer (1.95 Å) Re–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (1.96 Å) and four longer (2.10 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.59 Å) and two longer (2.74 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.61 Å) and two longer (2.64 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Re6+, one Mn2+, and two Pb2+ atoms.