DOI: 10.17188/1725557
title: Materials Data on LiH3CN2O by Materials Project

description: LiCN2H3O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one N3- and three O2- atoms to form a mixture of edge and corner-sharing LiNO3 tetrahedra. The Li–N bond length is 2.06 Å. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second Li1+ site, Li1+ is bonded to two N3- and two O2- atoms to form a mixture of edge and corner-sharing LiN2O2 tetrahedra. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. There is one shorter (1.96 Å) and one longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Li–N bond lengths. There are one shorter (1.97 Å) and one longer (2.04 Å) Li–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.31 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded to two Li1+, one C4+, and one H1+ atom to form distorted corner-sharing NLi2HC tetrahedra. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded to two Li1+, one C4+, and one H1+ atom to form distorted corner-sharing NLi2HC tetrahedra. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom.