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Title: Materials Data on CaBiIO2 by Materials Project

Abstract

CaBiO2I crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ca–O bond lengths are 2.32 Å. All Ca–I bond lengths are 3.55 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.80 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. I1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-1227238
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; CaBiIO2; Bi-Ca-I-O
OSTI Identifier:
1651642
DOI:
https://doi.org/10.17188/1651642

Citation Formats

The Materials Project. Materials Data on CaBiIO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651642.
The Materials Project. Materials Data on CaBiIO2 by Materials Project. United States. doi:https://doi.org/10.17188/1651642
The Materials Project. 2020. "Materials Data on CaBiIO2 by Materials Project". United States. doi:https://doi.org/10.17188/1651642. https://www.osti.gov/servlets/purl/1651642. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1651642,
title = {Materials Data on CaBiIO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBiO2I crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ca–O bond lengths are 2.32 Å. All Ca–I bond lengths are 3.55 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.80 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. I1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Bi3+ atoms.},
doi = {10.17188/1651642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}