U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tm2TiCuO6 by Materials Project
Abstract
Tm2TiCuO6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.54 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is two shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.89 Å) and three longer (2.06 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Cu2+ atom to form OTm3Cu tetrahedra that share corners with seven equivalent OTm3Cu tetrahedra and edges with three equivalent OTm2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tm3+ and three equivalent Cu2+ atoms to form OTm2Cu3 trigonal bipyramids that share corners with six equivalent OTm2Cu3 trigonal bipyramidsmore »
- Publication Date:
- Other Number(s):
- mp-1216796
- 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-Ti-Tm; Tm2TiCuO6; crystal structure
- OSTI Identifier:
- 1698771
- DOI:
- https://doi.org/10.17188/1698771
Citation Formats
Materials Data on Tm2TiCuO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698771.
Materials Data on Tm2TiCuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1698771
2020.
"Materials Data on Tm2TiCuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1698771. https://www.osti.gov/servlets/purl/1698771. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1698771,
title = {Materials Data on Tm2TiCuO6 by Materials Project},
abstractNote = {Tm2TiCuO6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.54 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is two shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There is two shorter (1.89 Å) and three longer (2.06 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Cu2+ atom to form OTm3Cu tetrahedra that share corners with seven equivalent OTm3Cu tetrahedra and edges with three equivalent OTm2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tm3+ and three equivalent Cu2+ atoms to form OTm2Cu3 trigonal bipyramids that share corners with six equivalent OTm2Cu3 trigonal bipyramids and edges with six equivalent OTm3Cu tetrahedra.},
doi = {10.17188/1698771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}