DOI: 10.17188/1285862
title: Materials Data on La5Mn7Co(PbO8)3 by Materials Project

description: La5Mn7Co(PbO8)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first 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 2.45–2.81 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.03 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the fifth 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 2.44–2.86 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with two equivalent PbO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.55–3.09 Å. In the second 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 2.53–3.14 Å. In the third 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 2.53–3.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.43+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two Mn+3.43+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.43+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.43+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.43+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, two Mn+3.43+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.43+, and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Mn+3.43+, one Co3+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, two Mn+3.43+, and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Mn+3.43+, one Co3+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.43+, and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Mn+3.43+, one Co3+, and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Co3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three La3+, one Mn+3.43+, one Co3+, and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.43+, and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, one Co3+, and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.43+, and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, two Mn+3.43+, and one Pb2+ atom.