Materials Data on Ca3MnO4 by Materials Project

Abstract

Ca3MnO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–O bond distances ranging from 2.36–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ca–O bond lengths are 2.39 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.34 Å) and two longer (2.36 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Ca2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.