Materials Data on CsB6H8O7 by Materials Project

Abstract

CsB3H5O4(HBO1)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydroxyboron(iv) molecules and four CsB3H5O4 clusters. In each CsB3H5O4 cluster, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.11 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.43 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Cs, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the fourth O site, O is bonded in a water-like geometry to one Cs and two H atoms.