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Title: Materials Data on CaBi2B2O7 by Materials Project

Abstract

CaBi2B2O7 crystallizes in the orthorhombic Pnma 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 2.35–2.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and one Bi3+ atom.

Publication Date:
Other Number(s):
mp-557371
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; CaBi2B2O7; B-Bi-Ca-O
OSTI Identifier:
1269806
DOI:
10.17188/1269806

Citation Formats

The Materials Project. Materials Data on CaBi2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269806.
The Materials Project. Materials Data on CaBi2B2O7 by Materials Project. United States. doi:10.17188/1269806.
The Materials Project. 2020. "Materials Data on CaBi2B2O7 by Materials Project". United States. doi:10.17188/1269806. https://www.osti.gov/servlets/purl/1269806. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269806,
title = {Materials Data on CaBi2B2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBi2B2O7 crystallizes in the orthorhombic Pnma 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 2.35–2.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and one Bi3+ atom.},
doi = {10.17188/1269806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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