Materials Data on Ba2La4Mn5SnO18 by Materials Project

Abstract

Ba2La4Mn5SnO18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. 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 2.46–2.83 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 2.45–2.98 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.92 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 BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 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 BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 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 SnO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 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 SnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 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 SnO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Sn–O bond distances ranging from 2.06–2.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. 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 2-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Mn+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. 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 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Mn+3.20+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms.