Materials Data on CaMn2O4 by Materials Project

Abstract

CaMn2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are two shorter (2.23 Å) and two longer (2.24 Å) Ca–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.