U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2Ti2(CuO4)3 by Materials Project
Abstract
Cu3Ti2Ta2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three 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 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218005
- 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; Ta2Ti2(CuO4)3; Cu-O-Ta-Ti
- OSTI Identifier:
- 1741858
- DOI:
- https://doi.org/10.17188/1741858
Citation Formats
The Materials Project. Materials Data on Ta2Ti2(CuO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741858.
The Materials Project. Materials Data on Ta2Ti2(CuO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1741858
The Materials Project. 2020.
"Materials Data on Ta2Ti2(CuO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1741858. https://www.osti.gov/servlets/purl/1741858. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741858,
title = {Materials Data on Ta2Ti2(CuO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3Ti2Ta2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three 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 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cu2+ atom.},
doi = {10.17188/1741858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}