Materials Data on CaMn2O5 by Materials Project

Abstract

CaMn2O5 crystallizes in the orthorhombic Pmmn 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 2.45–2.68 Å. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.74–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn4+ atom.