Materials Data on Li3CaMnN3 by Materials Project

Abstract

Li3CaMnN3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Li–N bond distances ranging from 2.01–2.21 Å. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.65 Å) Ca–N bond lengths. Mn4+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+, two equivalent Ca2+, and one Mn4+ atom.