DOI: 10.17188/1672473
title: Materials Data on BaTe3H15(CN)3 by Materials Project

description: BaH15Te3(CN)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH15Te3(CN)3 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 3-coordinate geometry to three N3- and five Te2- atoms. There are a spread of Ba–N bond distances ranging from 2.88–2.95 Å. There are a spread of Ba–Te bond distances ranging from 3.61–3.81 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- 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 N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- 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 C+0.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Te2- atoms. There are one shorter (2.85 Å) and one longer (3.22 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Te2- atoms. The Te–Te bond length is 2.94 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Te2- atoms.