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Title: Materials Data on Ti4Cd(CuO4)3 by Materials Project

Abstract

CdCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Ti–O bond lengths are 1.98 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Cd–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Cd2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504862
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; Ti4Cd(CuO4)3; Cd-Cu-O-Ti
OSTI Identifier:
1262094
DOI:
10.17188/1262094

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti4Cd(CuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262094.
Persson, Kristin, & Project, Materials. Materials Data on Ti4Cd(CuO4)3 by Materials Project. United States. doi:10.17188/1262094.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti4Cd(CuO4)3 by Materials Project". United States. doi:10.17188/1262094. https://www.osti.gov/servlets/purl/1262094. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262094,
title = {Materials Data on Ti4Cd(CuO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Ti–O bond lengths are 1.98 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Cd–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Cd2+ atom.},
doi = {10.17188/1262094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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