Materials Data on B5H11 by Materials Project
B5H11 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H11 clusters. there are five inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted tetrahedral geometry to four H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.44 Å. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B+1.80- site, B+1.80- is bonded in a distorted bent 120 degrees geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.27 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fifth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There is two shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. There are eleven inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the ninth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms.
- 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:
- 1204927
- Report Number(s):
- mp-30529
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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