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All sourcesNASA NTRSDOE OSTI
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 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↗