Materials Data on SrH2 by Materials Project

Abstract

SrH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.37–2.89 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with twelve equivalent HSr6 octahedra, corners with twelve equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr6 octahedra, faces with two equivalent HSr6 octahedra, and faces with six equivalent HSr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. In the second H1- site, H1- is bonded to five equivalent Sr2+ atoms to form distorted HSr5 trigonal bipyramids that share corners with twelve equivalent HSr6 octahedra, corners with eight equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr5 trigonal bipyramids, and faces with six equivalent HSr6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°.