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

Abstract

Ca(BO3)2(O2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four oxygen molecules and one Ca(BO3)2 ribbon oriented in the (1, 0, 0) direction. In the Ca(BO3)2 ribbon, Ca is bonded in a tetrahedral geometry to four O atoms. There are two shorter (2.22 Å) and two longer (2.31 Å) Ca–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom.

Authors:
Publication Date:
Other Number(s):
mp-1182764
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(BO5)2; B-Ca-O
OSTI Identifier:
1679356
DOI:
https://doi.org/10.17188/1679356

Citation Formats

The Materials Project. Materials Data on Ca(BO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679356.
The Materials Project. Materials Data on Ca(BO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679356
The Materials Project. 2019. "Materials Data on Ca(BO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679356. https://www.osti.gov/servlets/purl/1679356. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1679356,
title = {Materials Data on Ca(BO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(BO3)2(O2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four oxygen molecules and one Ca(BO3)2 ribbon oriented in the (1, 0, 0) direction. In the Ca(BO3)2 ribbon, Ca is bonded in a tetrahedral geometry to four O atoms. There are two shorter (2.22 Å) and two longer (2.31 Å) Ca–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom.},
doi = {10.17188/1679356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}