Materials Data on SrMoAsH3O8 by Materials Project

Abstract

SrMoAsH3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Sr–H bond length is 2.85 Å. There are a spread of Sr–O bond distances ranging from 2.47–3.11 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Mo6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Mo6+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Mo6+, and one As5+ atom.