Materials Data on B10H13 by Materials Project
B3H5B6H7BH crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, sixteen B3H5 clusters, and eight B6H7 clusters. 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 (1.33 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 1.19–1.35 Å. 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 an L-shaped geometry to two B atoms. 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 a single-bond geometry to one B atom. In each B6H7 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.73 Å. There are a spread of B–H bond distances ranging from 1.19–1.35 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 1.71–1.81 Å. In the third B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. 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 water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 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 1.20 Å. There are seven 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 a single-bond geometry to one B atom. 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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1203659
- Report Number(s):
- mp-29292
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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