Materials Data on MnPb2WO6 by Materials Project

Abstract

Pb2MnWO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 2.16–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 2.17–2.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.58 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one W6+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms.