skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaB2(H6O5)2 by Materials Project

Abstract

Ca(B(OH)4)2(H2O)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four water molecules and one Ca(B(OH)4)2 ribbon oriented in the (0, 0, 1) direction. In the Ca(B(OH)4)2 ribbon, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometrymore » to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554736
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; CaB2(H6O5)2; B-Ca-H-O
OSTI Identifier:
1268070
DOI:
10.17188/1268070

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaB2(H6O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268070.
Persson, Kristin, & Project, Materials. Materials Data on CaB2(H6O5)2 by Materials Project. United States. doi:10.17188/1268070.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaB2(H6O5)2 by Materials Project". United States. doi:10.17188/1268070. https://www.osti.gov/servlets/purl/1268070. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268070,
title = {Materials Data on CaB2(H6O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca(B(OH)4)2(H2O)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four water molecules and one Ca(B(OH)4)2 ribbon oriented in the (0, 0, 1) direction. In the Ca(B(OH)4)2 ribbon, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom.},
doi = {10.17188/1268070},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: