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Title: Materials Data on Ca(BO5)2 by Materials Project

Abstract

Ca(BO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a 2-coordinate 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, one B, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms.

Publication Date:
Other Number(s):
mp-1192801
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; Ca(BO5)2; B-Ca-O
OSTI Identifier:
1728890
DOI:
https://doi.org/10.17188/1728890

Citation Formats

The Materials Project. Materials Data on Ca(BO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728890.
The Materials Project. Materials Data on Ca(BO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728890
The Materials Project. 2019. "Materials Data on Ca(BO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728890. https://www.osti.gov/servlets/purl/1728890. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1728890,
title = {Materials Data on Ca(BO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(BO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a 2-coordinate 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, one B, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms.},
doi = {10.17188/1728890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}