Materials Data on SrLa3MnO12 by Materials Project

Abstract

SrLa3MnO12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with three equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.84 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.76 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.75 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.84 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share faces with three equivalent SrO12 cuboctahedra and faces with five LaO12 cuboctahedra. There is three shorter (1.83 Å) and three longer (1.94 Å) Mn–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two La, and one Mn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to four La atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, three La, and one Mn atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Sr and three La atoms.