Materials Data on LiLa(CN2)2 by Materials Project

Abstract

LiLa(CN2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.12 Å) Li–N bond lengths. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.59–2.71 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent La3+, and one C4+ atom to form distorted corner-sharing NLiLa2C trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one C4+ atom.