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Title: Materials Data on Ba2CuTeO6 by Materials Project

Abstract

Ba2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, onemore » Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–12°.« less

Publication Date:
Other Number(s):
mp-10335
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; Ba2CuTeO6; Ba-Cu-O-Te
OSTI Identifier:
1186967
DOI:
https://doi.org/10.17188/1186967

Citation Formats

The Materials Project. Materials Data on Ba2CuTeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186967.
The Materials Project. Materials Data on Ba2CuTeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1186967
The Materials Project. 2020. "Materials Data on Ba2CuTeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1186967. https://www.osti.gov/servlets/purl/1186967. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1186967,
title = {Materials Data on Ba2CuTeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–12°.},
doi = {10.17188/1186967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}