Materials Data on CaMn2O4 by Materials Project

Abstract

CaMn2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.68 Å. Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are a spread of Mn–O bond distances ranging from 1.94–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.