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DOE OSTI2020

Materials Data on B3H5 by Materials Project

(BH2)3(BH)2B4H7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four B4H7 clusters, and four BH2 clusters. In each B4H7 cluster, there are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. 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 water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are seven inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In each BH2 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted tetrahedral geometry to four H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.40 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) B–H bond length. There are six inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the sixth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH3 by Materials Project

BH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two borane molecules. B3- is bonded to four H1+ atoms to form edge-sharing BH4 tetrahedra. There are a spread of B–H bond distances ranging from 1.19–1.32 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H9 by Materials Project

B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two boranediylradical molecules and two BH2 clusters. In each BH2 cluster, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent B+1.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H7 by Materials Project

B3H5(BH)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H5 clusters. In each B3H5 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.43+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.43+ atoms. There is one shorter (1.18 Å) and two longer (1.35 Å) B–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. The H–B bond length is 1.19 Å. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. The H–B bond length is 1.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13 by Materials Project

B13H17(BH)4B3H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B13H17 clusters, and four B3H5 clusters. In each B13H17 cluster, there are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 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 1.20 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 water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth 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 1.19–1.35 Å. In the seventh B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the ninth 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 1.19–1.35 Å. In the tenth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the eleventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.34 Å. In the twelfth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the thirteenth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are seventeen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. 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 an L-shaped geometry to two B atoms. 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 single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in an L-shaped geometry to two B atoms. In the eleventh H site, H is bonded in a single-bond geometry to one B atom. In the twelfth H site, H is bonded in a single-bond geometry to one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fourteenth H site, H is bonded in a single-bond geometry to one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixteenth H site, H is bonded in a single-bond geometry to one B atom. In the seventeenth H site, H is bonded in a single-bond geometry to one B atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five 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 an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. 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 an L-shaped geometry to two B atoms.

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 B10H13 by Materials Project

B10H13 is alpha U-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four B10H13 clusters. there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted water-like geometry to two H 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 trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 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 1.20 Å. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the ninth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the tenth 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 1.19–1.35 Å. There are thirteen 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 a single-bond geometry to one B atom. 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 an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. 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 single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. 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 an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H4 by Materials Project

B5H4 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen B5H4 clusters. there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.60 Å. The B–H bond length is 1.18 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.60–1.96 Å. In the third B site, B is bonded in a 1-coordinate geometry to four B atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) B–B bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two B and one H atom. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to two B and two H atoms. There is one shorter (1.21 Å) and one longer (1.22 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 a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4H5 by Materials Project

B4H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B13H17 clusters. In each B13H17 cluster, there are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to one B and two H atoms. The B–B bond length is 1.83 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second 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 1.19–1.37 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.36 Å) B–H bond length. In the fourth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. The B–B bond length is 1.91 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 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 1.32 Å. In the ninth B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. In the tenth 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 eleventh B site, B is bonded in a single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the twelfth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the thirteenth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are seventeen 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 a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. 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 single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. 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 an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fourteenth H site, H is bonded in a single-bond geometry to one B atom. In the fifteenth H site, H is bonded in a single-bond geometry to one B atom. In the sixteenth H site, H is bonded in a single-bond geometry to one B atom. In the seventeenth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗