DOE OSTI2020
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.