Materials Data on La4MnO8 by Materials Project

Abstract

La4MnO8 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.79 Å. Mn4+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.86 Å) and two longer (2.08 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four La3+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to five La3+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OLa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–17°.