U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on B4H5 by Materials Project
Abstract
B4H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B13H17 clusters. In each B13H17 cluster, there are thirteen 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 1.72 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.19 Å. In the third 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 1.71–1.91 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 1.32 Å. In the fifth B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted water-like geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-27798
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; B4H5; B-H
- OSTI Identifier:
- 1201976
- DOI:
- https://doi.org/10.17188/1201976
Citation Formats
The Materials Project. Materials Data on B4H5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201976.
The Materials Project. Materials Data on B4H5 by Materials Project. United States. doi:https://doi.org/10.17188/1201976
The Materials Project. 2020.
"Materials Data on B4H5 by Materials Project". United States. doi:https://doi.org/10.17188/1201976. https://www.osti.gov/servlets/purl/1201976. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1201976,
title = {Materials Data on B4H5 by Materials Project},
author = {The Materials Project},
abstractNote = {B4H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B13H17 clusters. In each B13H17 cluster, there are thirteen 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 1.72 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.19 Å. In the third 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 1.71–1.91 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 1.32 Å. In the fifth B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. In the sixth 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 seventh 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 (1.35 Å) B–H bond length. In the eighth 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 (1.32 Å) B–H bond length. In the ninth 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 tenth 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 eleventh 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 1.19–1.37 Å. In the twelfth 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 1.19–1.37 Å. In the thirteenth 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 (1.31 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 an L-shaped geometry to two B atoms. 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 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 a single-bond geometry to one B atom. 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 a single-bond geometry to one B atom. 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 a single-bond geometry to one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventeenth H site, H is bonded in an L-shaped geometry to two B atoms.},
doi = {10.17188/1201976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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