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Title: Materials Data on B6H6NO6 by Materials Project

Abstract

(HBO1)3B3NH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve borinic acid molecules and two B3NH3O3 clusters. In each B3NH3O3 cluster, there are three inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.41 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 2.68–3.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, two equivalent N2-, and one H+0.33+ atom.« less

Publication Date:
Other Number(s):
mp-1204578
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; B6H6NO6; B-H-N-O
OSTI Identifier:
1687084
DOI:
https://doi.org/10.17188/1687084

Citation Formats

The Materials Project. Materials Data on B6H6NO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687084.
The Materials Project. Materials Data on B6H6NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1687084
The Materials Project. 2019. "Materials Data on B6H6NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1687084. https://www.osti.gov/servlets/purl/1687084. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1687084,
title = {Materials Data on B6H6NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {(HBO1)3B3NH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve borinic acid molecules and two B3NH3O3 clusters. In each B3NH3O3 cluster, there are three inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.41 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 2.68–3.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, two equivalent N2-, and one H+0.33+ atom.},
doi = {10.17188/1687084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}