Results for “Ca-Li-N” | Engineering Papers

DOE OSTI2020

Materials Data on LiCaN by Materials Project

LiCaN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Li–N bond lengths. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.49 Å. N3- is bonded to three equivalent Li1+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing NLi3Ca4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ca3N6 by Materials Project

Li2Ca3N6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.12–2.57 Å. In the second Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.10–2.51 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.64 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.31 Å. In the second N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the third N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.30 Å. In the fifth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. In the sixth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CaN2 by Materials Project

Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗