Materials Data on CaMnO2 by Materials Project

Abstract

CaMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.34 Å. There are two 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°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form OCa4Mn2 octahedra that share corners with six equivalent OCa4Mn2 octahedra and edges with twelve OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°.