Materials Data on Ta2CuO6 by Materials Project
Abstract
CuTa2O6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218105
- 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; Ta2CuO6; Cu-O-Ta
- OSTI Identifier:
- 1682043
- DOI:
- https://doi.org/10.17188/1682043
Citation Formats
The Materials Project. Materials Data on Ta2CuO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1682043.
The Materials Project. Materials Data on Ta2CuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1682043
The Materials Project. 2020.
"Materials Data on Ta2CuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1682043. https://www.osti.gov/servlets/purl/1682043. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1682043,
title = {Materials Data on Ta2CuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTa2O6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom.},
doi = {10.17188/1682043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}