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All sourcesNASA NTRSDOE OSTI
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 K2B10H9O by Materials Project

K2B4H4OB5H4BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, two B5H4 clusters, and two K2B4H4O clusters. In each B5H4 cluster, 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 1.76 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.74 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. 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–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one B atom. In the second H site, H is bonded in a distorted 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 each K2B4H4O cluster, there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to one O atom. The K–O bond length is 2.66 Å. In the second K site, K is bonded in a 1-coordinate geometry to five H and one O atom. There are a spread of K–H bond distances ranging from 2.67–2.96 Å. The K–O bond length is 2.62 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. O is bonded in a bent 120 degrees geometry to two K atoms.

36 MATERIALS SCIENCE↗