Materials Data on SrBe(HO)4 by Materials Project

Abstract

SrBe(HO)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with four equivalent BeO4 tetrahedra. There are four shorter (2.60 Å) and four longer (2.72 Å) Sr–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share edges with two equivalent SrO8 hexagonal bipyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one H1+ atom.