Materials Data on CaB12(H3O2)4 by Materials Project

Abstract

CaB5H5O4(BH)7(O2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty-eight boranediylradical molecules, eight oxygen molecules, and four CaB5H5O4 clusters. In each CaB5H5O4 cluster, Ca2+ is bonded in a 6-coordinate geometry to four H+0.67+ and two O2- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.62 Å. There are one shorter (2.32 Å) and one longer (2.54 Å) Ca–O bond lengths. There are five inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.48 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.22 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.21 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.21 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one H+0.67+ atom. The B–H bond length is 1.21 Å. There are five inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B+0.50+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.67+ site, H+0.67+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B+0.50+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Ca2+ and one B+0.50+ atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted water-like geometry to one Ca2+ and one B+0.50+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B+0.50+, and one H+0.67+ atom.