Materials Data on LaMnO3 by Materials Project

Abstract

LaMnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share edges with three equivalent LaO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.26–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six equivalent LaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Mn3+ atom.