Materials Data on CaB2(H7N)2 by Materials Project

Abstract

CaB2(NH7)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaB2(NH7)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 12-coordinate geometry to two equivalent N3- and ten H+0.71+ atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–H bond distances ranging from 2.44–2.75 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom.