Materials Data on CaB2H10O by Materials Project

Abstract

CaB2H10O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to seven H+0.60+ and one O2- atom. There are a spread of Ca–H bond distances ranging from 2.23–2.42 Å. The Ca–O bond length is 2.43 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are seven inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a bent 120 degrees geometry to one Ca2+ and one B3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H+0.60+ atoms.