Materials Data on La4Mn5Co(PbO9)2 by Materials Project

Abstract

La4Mn5Co(PbO9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten PbO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.50–2.97 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.85 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with two PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with two PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with five equivalent LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.59–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with five equivalent LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Mn+3.20+, one Co4+, and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.20+, and one Co4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.20+, one Co4+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two Mn+3.20+, and one Pb2+ atom.