Materials Data on CaMn2O5 by Materials Project

Abstract

CaMn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. In the third Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.85–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms.