Materials Data on B13H19 by Materials Project
B5H8(BH)4B4H7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B4H7 clusters, and four B5H8 clusters. In each B4H7 cluster, there are four inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a distorted water-like geometry to two H+0.79+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the second B+1.15- site, B+1.15- is bonded in a distorted water-like geometry to two H+0.79+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the third B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fourth B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are seven inequivalent H+0.79+ sites. In the first H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the second H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the third H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the fourth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the fifth H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the sixth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the seventh H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In each B5H8 cluster, there are five inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the second B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the third B+1.15- site, B+1.15- is bonded in a distorted water-like geometry to two H+0.79+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the fourth B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the fifth B+1.15- site, B+1.15- is bonded in a distorted single-bond geometry to one H+0.79+ atom. The B–H bond length is 1.40 Å. There are eight inequivalent H+0.79+ sites. In the first H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the second H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the third H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the fourth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the fifth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the sixth H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the seventh H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the eighth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- 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:
- 1201408
- Report Number(s):
- mp-27200
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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