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Title: Materials Data on Cu2BH5O6 by Materials Project

Abstract

Cu2BH5O6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Cu2BH5O6 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ andmore » one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558794
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; Cu2BH5O6; B-Cu-H-O
OSTI Identifier:
1268385
DOI:
10.17188/1268385

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2BH5O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268385.
Persson, Kristin, & Project, Materials. Materials Data on Cu2BH5O6 by Materials Project. United States. doi:10.17188/1268385.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2BH5O6 by Materials Project". United States. doi:10.17188/1268385. https://www.osti.gov/servlets/purl/1268385. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268385,
title = {Materials Data on Cu2BH5O6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2BH5O6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Cu2BH5O6 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom.},
doi = {10.17188/1268385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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