Materials Data on SrAsH3O5 by Materials Project

Abstract

SrAsH3O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Sr–H bond length is 2.76 Å. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one As5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom.