Materials Data on Ca3B4(H4O)3 by Materials Project

Abstract

Ca3B4(H4O)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.52–2.60 Å. There are one shorter (2.31 Å) and two longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.41–2.69 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Ca2+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two Ca2+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two Ca2+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one B3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one B3- atom.