U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Ta2O8 by Materials Project
Abstract
Ca3Ta2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ta5+ atoms.
- Publication Date:
- Other Number(s):
- mp-769390
- 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; Ca3Ta2O8; crystal structure
- OSTI Identifier:
- 1298739
- DOI:
- https://doi.org/10.17188/1298739
Citation Formats
Materials Data on Ca3Ta2O8 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1298739.
Materials Data on Ca3Ta2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1298739
2017.
"Materials Data on Ca3Ta2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1298739. https://www.osti.gov/servlets/purl/1298739. Pub date:Mon Jul 17 20:00:00 EDT 2017
@article{osti_1298739,
title = {Materials Data on Ca3Ta2O8 by Materials Project},
abstractNote = {Ca3Ta2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1298739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}