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Title: Materials Data on TaCuO3 by Materials Project

Abstract

CuTaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.83–2.29 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ta5+ and one Cu1+ atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O2- site, O2- is bonded in a bentmore » 120 degrees geometry to one Ta5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ta5+ and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-756050
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; TaCuO3; Cu-O-Ta
OSTI Identifier:
1290332
DOI:
10.17188/1290332

Citation Formats

The Materials Project. Materials Data on TaCuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290332.
The Materials Project. Materials Data on TaCuO3 by Materials Project. United States. doi:10.17188/1290332.
The Materials Project. 2020. "Materials Data on TaCuO3 by Materials Project". United States. doi:10.17188/1290332. https://www.osti.gov/servlets/purl/1290332. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290332,
title = {Materials Data on TaCuO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.83–2.29 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ta5+ and one Cu1+ atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ta5+ and one Cu1+ atom.},
doi = {10.17188/1290332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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