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Title: Materials Data on CaBiO3 by Materials Project

Abstract

CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent BiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.36 Å) and three longer (2.48 Å) Ca–O bond lengths. Bi is bonded to six equivalent O atoms to form distorted BiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.26 Å) and three longer (2.29 Å) Bi–O bond lengths. O is bonded to two equivalent Ca and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-867749
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; CaBiO3; Bi-Ca-O
OSTI Identifier:
1312135
DOI:
https://doi.org/10.17188/1312135

Citation Formats

The Materials Project. Materials Data on CaBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312135.
The Materials Project. Materials Data on CaBiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1312135
The Materials Project. 2020. "Materials Data on CaBiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1312135. https://www.osti.gov/servlets/purl/1312135. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1312135,
title = {Materials Data on CaBiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent BiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.36 Å) and three longer (2.48 Å) Ca–O bond lengths. Bi is bonded to six equivalent O atoms to form distorted BiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.26 Å) and three longer (2.29 Å) Bi–O bond lengths. O is bonded to two equivalent Ca and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids.},
doi = {10.17188/1312135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}