Materials Data on La3MnO7 by Materials Project

Abstract

La3MnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.99 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.93 Å. In the third La+2.33+ site, La+2.33+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share faces with four equivalent LaO12 cuboctahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.15 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five La+2.33+ atoms.