Materials Data on Sr3LiAs2H by Materials Project

Abstract

LiSr3As2H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to three As3- and one H1- atom to form distorted LiAs3H trigonal pyramids that share corners with three equivalent SrAs5H octahedra, corners with two equivalent LiAs3H trigonal pyramids, and edges with three equivalent SrAs5H octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are two shorter (2.65 Å) and one longer (2.69 Å) Li–As bond lengths. The Li–H bond length is 2.08 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five As3- and one H1- atom. There are a spread of Sr–As bond distances ranging from 3.20–3.44 Å. The Sr–H bond length is 2.50 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four As3- and two equivalent H1- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.28 Å. Both Sr–H bond lengths are 2.52 Å. In the third Sr2+ site, Sr2+ is bonded to five As3- and one H1- atom to form distorted SrAs5H octahedra that share corners with three equivalent LiAs3H trigonal pyramids, edges with four equivalent SrAs5H octahedra, and edges with three equivalent LiAs3H trigonal pyramids. There are one shorter (3.25 Å) and four longer (3.28 Å) Sr–As bond lengths. The Sr–H bond length is 2.62 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to one Li1+ and seven Sr2+ atoms. In the second As3- site, As3- is bonded in a 2-coordinate geometry to two equivalent Li1+ and seven Sr2+ atoms. H1- is bonded to one Li1+ and four Sr2+ atoms to form corner-sharing HSr4Li trigonal bipyramids.