Materials Data on SrLi2(SiN2)2 by Materials Project

Abstract

Li2Sr(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.31 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Sr–N bond lengths are 2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.68 Å) and three longer (2.71 Å) Sr–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Sr2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Sr2+, and two equivalent Si4+ atoms.