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DOE OSTI2020

Materials Data on LiC2NO6 by Materials Project

LiC2NO6 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–O bond lengths are 2.14 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. N3+ is bonded to six equivalent O2- atoms to form NO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All N–O bond lengths are 1.97 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one N3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCNO by Materials Project

Li(OCN) crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to three equivalent N3- and three equivalent O2- atoms to form edge-sharing LiN3O3 octahedra. All Li–N bond lengths are 2.18 Å. All Li–O bond lengths are 2.28 Å. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.23 Å. N3- is bonded to three equivalent Li1+ and one C4+ atom to form distorted corner-sharing NLi3C tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗