Materials Data on SrLiGaN2 by Materials Project

Abstract

LiSrGaN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.58 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with four equivalent GaN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with four equivalent GaN4 tetrahedra. There are two shorter (2.70 Å) and four longer (2.72 Å) Sr–N bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with four GaN4 tetrahedra, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ga–N bond distances ranging from 2.00–2.05 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ga3+ atoms. In the third N3- site, N3- is bonded in a 7-coordinate geometry to two Li1+, three Sr2+, and two equivalent Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ga3+ atoms.