Li3CaMnN3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-55°. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. Mn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to four equivalent Li(1), two equivalent Ca(1), and one Mn(1) atom.
Li3CaMnN3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ca(1)N6 octahedra, corners with six equivalent Li(1)N4 tetrahedra, edges with two equivalent Ca(1)N6 octahedra, and edges with three equivalent Li(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-55°. There are a spread of Li(1)-N(1) bond distances ranging from 2.01-2.21 Å. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with twelve equivalent Li(1)N4 tetrahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with six equivalent Li(1)N4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.65 Å) Ca(1)-N(1) bond lengths. Mn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent N(1) atoms. All Mn(1)-N(1) bond lengths are 1.77 Å. N(1) is bonded in a 7-coordinate geometry to four equivalent Li(1), two equivalent Ca(1), and one Mn(1) atom.