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DOE OSTI2020

Materials Data on FeB18H32(C4S)2 by Materials Project

FeB10(C2H7)2(BH)6(BC2H6S)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four BC2H6S clusters, and two FeB10(C2H7)2 clusters. In each BC2H6S cluster, B+0.33+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.33+ and two C4- atoms. In each FeB10(C2H7)2 cluster, Fe2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. There are five inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.88+ atom. Both B–C bond lengths are 1.73 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.20 Å. In the fifth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13Br by Materials Project

(BH)4B3H5B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Br clusters, and four B3H5 clusters. In each B3H4Br cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Br1- atom. Both B–H bond lengths are 1.37 Å. The B–Br bond length is 1.94 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. Br1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H33C10I by Materials Project

B3(CH4)2(BH)4(CH2)4(CH3)2B3C2H7I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight methane molecules, four methane molecules, two B3(CH4)2 clusters, and two B3C2H7I clusters. In each B3(CH4)2 cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.59 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted water-like geometry to one C4- and two equivalent H+0.88+ atoms. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the sixth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In each B3C2H7I cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to one H+0.88+ and one I1- atom. The B–H bond length is 1.31 Å. The B–I bond length is 2.19 Å. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.58 Å. There is one shorter (1.37 Å) and one longer (1.39 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a water-like geometry to one C4- and two H+0.88+ atoms. The C–H bond length is 1.11 Å. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the second H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the third H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one B+1.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H11C2 by Materials Project

B8C2H9(BH)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B8C2H9 clusters. In each B8C2H9 cluster, there are seven inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.18 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.71 Å. 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 one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five B and one C+3.50- atom. The C–C bond length is 1.54 Å. In the second C+3.50- site, C+3.50- is bonded in a 1-coordinate geometry to five B and one H+0.64+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrB12(H3O2)4 by Materials Project

SrO2(BH)12(O2)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six boranediylradical molecules, nine oxygen molecules, and three strontiumhydroxyd molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiB12H11O3 by Materials Project

(BH)6B6BiH5OO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, four hydrogen peroxide molecules, and four B6BiH5O clusters. In each B6BiH5O cluster, there are four inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a distorted hexagonal planar geometry to five B+0.50- and one Bi1+ atom. There is three shorter (1.71 Å) and two longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.52 Å. In the second B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.20 Å. In the third B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. Bi1+ is bonded in a distorted single-bond geometry to one B+0.50- and one O2- atom. The Bi–O bond length is 1.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. O2- is bonded in a single-bond geometry to one Bi1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6H13CN4 by Materials Project

(BH)6CN4H7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules and twelve boranediylradical molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13Cl by Materials Project

(BH)4B3H5B3H4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Cl clusters, and four B3H5 clusters. In each B3H4Cl cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Cl1- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. The B–Cl bond length is 1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. Cl1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoB10H23C13 by Materials Project

CoB6C11H17(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C11H17 clusters. In each CoB6C11H17 cluster, Co1+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.03–2.26 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two C4- and one H+0.91+ atom. There is one shorter (1.55 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.55 Å. The B–H bond length is 1.21 Å. In the third B3+ site, B3+ is bonded in a water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the fifth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the sixth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. There are eleven inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one C4- atom. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to one Co1+, four B3+, and one C4- atom. The C–C bond length is 1.52 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the eighth C4- site, C4- is bonded in a 3-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.42 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the tenth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the eleventh C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB6(H5O)2 by Materials Project

Li(H2O)2(BH)6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and two Li(H2O)2 clusters. In each Li(H2O)2 cluster, Li is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.16 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Li and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two equivalent H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiB20H24(C4N)2 by Materials Project

Ni(BH)12(B2H3)4(C4N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, eight diborane molecules, two nickel molecules, and four C4N clusters. In each C4N cluster, there are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.48 Å. In the fourth C4- site, C4- is bonded in a 3-coordinate geometry to three C4- atoms. N3- is bonded in a 3-coordinate geometry to three C4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeB18H42C8(SN)2 by Materials Project

FeB16(H8S)2(BH)2(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight tetramethylammonium molecules, and four FeB16(H8S)2 clusters. In each FeB16(H8S)2 cluster, Fe2+ is bonded in a distorted hexagonal bipyramidal geometry to six B and two equivalent S2- atoms. There are a spread of Fe–B bond distances ranging from 2.21–2.26 Å. Both Fe–S bond lengths are 2.27 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Fe2+, one B, and one H+0.95+ atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H+0.95+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a 2-coordinate geometry to three B, one H+0.95+, and one S2- atom. There is one shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. The B–H bond length is 1.20 Å. The B–S bond length is 1.93 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H+0.95+ atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to one Fe2+, three B, one H+0.95+, and one S2- atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.20 Å. The B–S bond length is 2.00 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one Fe2+ and one H+0.95+ atom. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a 1-coordinate geometry to two B, one H+0.95+, and one S2- atom. The B–H bond length is 1.20 Å. The B–S bond length is 1.98 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H+0.95+ atom. The B–H bond length is 1.21 Å. There are eight inequivalent H+0.95+ sites. In the first H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the second H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the third H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the seventh H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the eighth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a 4-coordinate geometry to one Fe2+ and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiB12(H3O)12 by Materials Project

Ni(H2O)6(BH)12(H2)6(O2)3 crystallizes in the cubic F4_132 space group. The structure is zero-dimensional and consists of ninety-six boranediylradical molecules, forty-eight hydrogen molecules, eight nsvfpfuroxfzjs-uhfffaoysa-n molecules, and sixteen trioxirane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5TeH5C by Materials Project

(BH)2B3CH3Te crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and two B3CH3Te clusters. In each B3CH3Te cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.60+ atom. Both B–C bond lengths are 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.60+ atom. Both B–C bond lengths are 1.71 Å. The B–H bond length is 1.18 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the sixth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+, one C4-, and one Te2- atom. The C–C bond length is 1.69 Å. The C–Te bond length is 2.19 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+, one C4-, and one Te2- atom. The C–Te bond length is 2.19 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one C4- atom. In the second Te2- site, Te2- is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB6H21N5 by Materials Project

Li(NH3)4(BH)6NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty-four boranediylradical molecules, and four Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N+2.80- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.16 Å. There are four inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoB10H19C11 by Materials Project

CoB6C9H13(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C9H13 clusters. In each CoB6C9H13 cluster, Co1+ is bonded in a distorted pentagonal bipyramidal geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.01–2.21 Å. There are six inequivalent B+2.40+ sites. In the first B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to two C4- and one H1+ atom. There is one shorter (1.54 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.54 Å. The B–H bond length is 1.20 Å. In the third B+2.40+ site, B+2.40+ is bonded in a water-like geometry to one C4- and one H1+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. In the fifth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. In the sixth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.67 Å. The B–H bond length is 1.19 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B+2.40+, and one H1+ atom. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Co1+, four B+2.40+, and one H1+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H1+ atom. The C–H bond length is 1.08 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H1+ atom. The C–C bond length is 1.45 Å. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.41 Å. In the eighth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H1+ atom. The C–H bond length is 1.09 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2B10(H5N)5 by Materials Project

Rb2B2NH5(BH)8(NH3)4 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of sixteen ammonia molecules; thirty-two boranediylradical molecules; and four Rb2B2NH5 ribbons oriented in the (1, 0, 0) direction. In each Rb2B2NH5 ribbon, Rb1+ is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of Rb–H bond distances ranging from 2.94–3.13 Å. There are two inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B+1.20- 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 Rb1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B+1.20- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB12(H3O)12 by Materials Project

Mg(H2O)6(BH)12(H2O)6 crystallizes in the cubic F4_132 space group. The structure is zero-dimensional and consists of ninety-six boranediylradical molecules, eight magnesium;hexahydrate molecules, and forty-eight water molecules.

36 MATERIALS SCIENCE↗