Materials Data on LiSi2N3 by Materials Project

Abstract

LiSi2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and corners with ten equivalent SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.22 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with five equivalent LiN4 tetrahedra and corners with seven equivalent SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.77 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three equivalent Si4+ atoms to form corner-sharing NLiSi3 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Si4+ atoms.