U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaTa4O11 by Materials Project
Abstract
CaTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.68 Å) Ca–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ta5+ atoms.
- Publication Date:
- Other Number(s):
- mp-3079
- 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; Ca-O-Ta; CaTa4O11; crystal structure
- OSTI Identifier:
- 1205151
- DOI:
- https://doi.org/10.17188/1205151
Citation Formats
Materials Data on CaTa4O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205151.
Materials Data on CaTa4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1205151
2020.
"Materials Data on CaTa4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1205151. https://www.osti.gov/servlets/purl/1205151. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1205151,
title = {Materials Data on CaTa4O11 by Materials Project},
abstractNote = {CaTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.68 Å) Ca–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ta5+ atoms.},
doi = {10.17188/1205151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}