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Title: Materials Data on B(HO)3 by Materials Project

Abstract

H3BO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two H3BO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00more » Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23791
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; B(HO)3; B-H-O
OSTI Identifier:
1199730
DOI:
https://doi.org/10.17188/1199730

Citation Formats

The Materials Project. Materials Data on B(HO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199730.
The Materials Project. Materials Data on B(HO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1199730
The Materials Project. 2020. "Materials Data on B(HO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1199730. https://www.osti.gov/servlets/purl/1199730. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1199730,
title = {Materials Data on B(HO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {H3BO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two H3BO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms.},
doi = {10.17188/1199730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}