Materials Data on Sr2B5H2O11 by Materials Project

Abstract

Sr2B5H2O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sr and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sr and two equivalent B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one H atom.