Materials Data on CaLa2Mn2(FeO6)2 by Materials Project

Abstract

CaLa2Mn2(FeO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.88 Å. There are two inequivalent La3+ sites. In the first 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 2.46–2.84 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 2.45–3.09 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, one Mn5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Mn5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Mn5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Mn5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent La3+, one Mn5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, one Mn5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, one Mn5+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mn5+, and one Fe3+ atom.