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Title: Materials Data on CaSiBHO5 by Materials Project

Abstract

CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in amore » 3-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554371
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; CaSiBHO5; B-Ca-H-O-Si
OSTI Identifier:
1267874
DOI:
10.17188/1267874

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaSiBHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267874.
Persson, Kristin, & Project, Materials. Materials Data on CaSiBHO5 by Materials Project. United States. doi:10.17188/1267874.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaSiBHO5 by Materials Project". United States. doi:10.17188/1267874. https://www.osti.gov/servlets/purl/1267874. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267874,
title = {Materials Data on CaSiBHO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.},
doi = {10.17188/1267874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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