Materials Data on CaB2H13N3 by Materials Project

Abstract

CaB2N3H13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaB2N3H13 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to three N3- and five H1+ atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. There are a spread of Ca–H bond distances ranging from 2.34–2.70 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.57 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.