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Title: Materials Data on B5H4 by Materials Project

Abstract

B5H4 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen B5H4 clusters. there are five 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 1.60 Å. The B–H bond length is 1.18 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 1.60–1.96 Å. In the third B site, B is bonded in a 1-coordinate geometry to four B atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) B–B bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two B and one H atom. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to two B and two H atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Bmore » 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 a single-bond geometry to one B atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201949
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; B5H4; B-H
OSTI Identifier:
1678578
DOI:
https://doi.org/10.17188/1678578

Citation Formats

The Materials Project. Materials Data on B5H4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678578.
The Materials Project. Materials Data on B5H4 by Materials Project. United States. doi:https://doi.org/10.17188/1678578
The Materials Project. 2020. "Materials Data on B5H4 by Materials Project". United States. doi:https://doi.org/10.17188/1678578. https://www.osti.gov/servlets/purl/1678578. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1678578,
title = {Materials Data on B5H4 by Materials Project},
author = {The Materials Project},
abstractNote = {B5H4 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen B5H4 clusters. there are five 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 1.60 Å. The B–H bond length is 1.18 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 1.60–1.96 Å. In the third B site, B is bonded in a 1-coordinate geometry to four B atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) B–B bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two B and one H atom. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to two B and two H atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. There are four 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 a single-bond geometry to one B atom.},
doi = {10.17188/1678578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}