Materials Data on Ca2Mn2O5 by Materials Project

Abstract

Ca2Mn2O5 crystallizes in the orthorhombic Ima2 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 2.33–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form corner-sharing OCa2Mn2 tetrahedra.