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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BH5CSN2 by Materials Project

BCN2H5S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCN2H5S clusters. B3+ is bonded in a tetrahedral geometry to two N3- and two equivalent H+0.60+ atoms. There is one shorter (1.51 Å) and one longer (1.61 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one B3+ and one C2+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.60+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3+ atom. S2- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13CSN by Materials Project

(BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. Both B–H bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13CSN by Materials Project

(BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. There is one shorter (1.38 Å) and one longer (1.40 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗