Materials Data on MnRe(PbO3)2 by Materials Project

Abstract

Pb2MnReO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Re–O bond distances ranging from 1.93–1.96 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Re–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.13 Å) and four longer (2.20 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Mn–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and three Pb2+ atoms.