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Title: Materials Data on CaB2(HO4)2 by Materials Project

Abstract

CaB2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaB2(HO4)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom.

Publication Date:
Other Number(s):
mp-1214282
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(HO4)2; B-Ca-H-O
OSTI Identifier:
1709270
DOI:
10.17188/1709270

Citation Formats

The Materials Project. Materials Data on CaB2(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709270.
The Materials Project. Materials Data on CaB2(HO4)2 by Materials Project. United States. doi:10.17188/1709270.
The Materials Project. 2020. "Materials Data on CaB2(HO4)2 by Materials Project". United States. doi:10.17188/1709270. https://www.osti.gov/servlets/purl/1709270. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1709270,
title = {Materials Data on CaB2(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaB2(HO4)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom.},
doi = {10.17188/1709270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

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