Materials Data on LiC6N9Cl by Materials Project

Abstract

LiC6N9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to four N+2.56- and two equivalent Cl1- atoms. There are two shorter (2.34 Å) and two longer (2.45 Å) Li–N bond lengths. There are one shorter (2.41 Å) and one longer (2.45 Å) Li–Cl bond lengths. There are three inequivalent C+3.83+ sites. In the first C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the second C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the third C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N+2.56- sites. In the first N+2.56- site, N+2.56- is bonded in a 2-coordinate geometry to one Li1+ and two C+3.83+ atoms. In the second N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two C+3.83+ atoms. In the third N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two C+3.83+ atoms. In the fourth N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two equivalent C+3.83+ atoms. In the fifth N+2.56- site, N+2.56- is bonded in a 3-coordinate geometry to one Li1+ and two C+3.83+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent Li1+ atoms.