Materials Data on CaMnO2 by Materials Project

Abstract

CaMnO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 two equivalent CaO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–O bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CaO6 octahedra, edges with five CaO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.27–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CaO6 octahedra, edges with five CaO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 2.21–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mn2+ atoms to form OCaMn5 octahedra that share corners with six OCa3Mn3 octahedra and edges with twelve OCaMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Ca2+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OCa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Ca2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth 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 1–2°.