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Title: Materials Data on CdBiO3 by Materials Project

Abstract

CdBiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.26 Å) and three longer (2.51 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.35 Å) and three longer (2.46 Å) Cd–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with six equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 69°.more » There are three shorter (2.35 Å) and three longer (2.41 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent CdO6 octahedra, corners with three equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two Cd and two Bi atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 trigonal pyramids. In the second O site, O is bonded in a distorted see-saw-like geometry to two Cd and two Bi atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-755478
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; CdBiO3; Bi-Cd-O
OSTI Identifier:
1290026
DOI:
https://doi.org/10.17188/1290026

Citation Formats

The Materials Project. Materials Data on CdBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290026.
The Materials Project. Materials Data on CdBiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290026
The Materials Project. 2020. "Materials Data on CdBiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290026. https://www.osti.gov/servlets/purl/1290026. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1290026,
title = {Materials Data on CdBiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CdBiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.26 Å) and three longer (2.51 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.35 Å) and three longer (2.46 Å) Cd–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with six equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.35 Å) and three longer (2.41 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent CdO6 octahedra, corners with three equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two Cd and two Bi atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 trigonal pyramids. In the second O site, O is bonded in a distorted see-saw-like geometry to two Cd and two Bi atoms.},
doi = {10.17188/1290026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}