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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B9H11 by Materials Project

(BH)6B3H5 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight diborane molecules, and eight B3H5 clusters. In each B3H5 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9H11 by Materials Project

B7H9(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B7H9 clusters. In each B7H9 cluster, there are fourteen inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.19 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.99 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the fifth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the seventh B1- site, B1- is bonded in a distorted bent 120 degrees geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.82 Å. Both B–H bond lengths are 1.37 Å. In the eighth B1- site, B1- is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of B–B bond distances ranging from 1.78–1.98 Å. In the ninth B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–H bond length is 1.19 Å. In the tenth B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–H bond length is 1.19 Å. In the eleventh B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the twelfth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the thirteenth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourteenth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are eighteen inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the sixth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the ninth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the twelfth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the thirteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fourteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the sixteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the seventeenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the eighteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H4 by Materials Project

B9H11(BH2)2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B9H11 clusters, and four BH2 clusters. In each B9H11 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted L-shaped geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. In the second B site, B is bonded in a 1-coordinate geometry to five B and one H atom. There are a spread of B–B bond distances ranging from 1.61–1.75 Å. The B–H bond length is 1.49 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. Both B–H bond lengths are 1.28 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.18 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a bent 120 degrees geometry to two B atoms. In the ninth H site, H is bonded in a distorted L-shaped geometry to two B atoms. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a water-like geometry to two B atoms. In each BH2 cluster, there are two inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗