Materials Data on Sr2LiH2N by Materials Project

Abstract

Sr2LiNH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two equivalent H1- atoms. The Li–N bond length is 1.96 Å. Both Li–H bond lengths are 2.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four H1- atoms. Both Sr–N bond lengths are 2.54 Å. There are a spread of Sr–H bond distances ranging from 2.58–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three H1- atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Sr–N bond lengths. There are two shorter (2.74 Å) and one longer (2.85 Å) Sr–H bond lengths. N3- is bonded to one Li1+ and five Sr2+ atoms to form NSr5Li octahedra that share corners with four equivalent HSr5 square pyramids, edges with four equivalent NSr5Li octahedra, and edges with four equivalent HSr5 square pyramids. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five Sr2+ atoms to form HSr5 square pyramids that share corners with four equivalent NSr5Li octahedra, edges with four equivalent NSr5Li octahedra, and edges with four equivalent HSr5 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the second H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Sr2+ atoms.