Materials Data on SrH4O3 by Materials Project

Abstract

Sr(OH)2H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.65 Å. There are eight 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.