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Title: Materials Data on B3H4 by Materials Project

Abstract

(BH)5B3H4B4H7 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four diborane molecules, four B3H4 clusters, and four B4H7 clusters. In each B3H4 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.30 Å. 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 (1.38 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 (1.32 Å) B–H bond length. There are four 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 each B4H7 cluster, theremore » are four inequivalent B sites. In the first 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 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 1.19–1.37 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 (1.32 Å) B–H bond length. In the fourth 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 seven 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 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1198648
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; B3H4; B-H
OSTI Identifier:
1691151
DOI:
https://doi.org/10.17188/1691151

Citation Formats

The Materials Project. Materials Data on B3H4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1691151.
The Materials Project. Materials Data on B3H4 by Materials Project. United States. doi:https://doi.org/10.17188/1691151
The Materials Project. 2019. "Materials Data on B3H4 by Materials Project". United States. doi:https://doi.org/10.17188/1691151. https://www.osti.gov/servlets/purl/1691151. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1691151,
title = {Materials Data on B3H4 by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)5B3H4B4H7 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four diborane molecules, four B3H4 clusters, and four B4H7 clusters. In each B3H4 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.30 Å. 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 (1.38 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 (1.32 Å) B–H bond length. There are four 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 each B4H7 cluster, there are four inequivalent B sites. In the first 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 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 1.19–1.37 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 (1.32 Å) B–H bond length. In the fourth 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 seven 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 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.},
doi = {10.17188/1691151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}