Materials Data on CaLaMnFeO6 by Materials Project

Abstract

CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.54 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom.