Materials Data on La4TiMn5(PbO9)2 by Materials Project

Abstract

La4TiMn5(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 in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. In the second 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 2.45–2.83 Å. In the third 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 2.45–2.82 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 2.44–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra and faces with four PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 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 six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 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 six MnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent 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. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mn–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 eight PbO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.56–3.12 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with eight PbO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.55–3.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, one Mn+3.20+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two Mn+3.20+, and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, one Mn+3.20+, and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, one Mn+3.20+, and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.20+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.20+, and one Pb2+ atom.