Materials Data on Ca2MnO3 by Materials Project

Ca2MnO3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.38 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ca bond lengths are 2.29 Å. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Mn2+ atom to form a mixture of corner and edge-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mn bond lengths are 2.38 Å.