U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2CuO6 by Materials Project
Abstract
CuTa2O6 crystallizes in the triclinic P1 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 corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150more »
- Publication Date:
- Other Number(s):
- mp-754223
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-O-Ta; Ta2CuO6; crystal structure
- OSTI Identifier:
- 1289306
- DOI:
- https://doi.org/10.17188/1289306
Citation Formats
Materials Data on Ta2CuO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289306.
Materials Data on Ta2CuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1289306
2020.
"Materials Data on Ta2CuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1289306. https://www.osti.gov/servlets/purl/1289306. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289306,
title = {Materials Data on Ta2CuO6 by Materials Project},
abstractNote = {CuTa2O6 crystallizes in the triclinic P1 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 corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.},
doi = {10.17188/1289306},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}