Materials Data on CaMn2O4 by Materials Project

Abstract

CaMn2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms.