U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Ta4(O6F)2 by Materials Project
Abstract
Ca3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with four equivalent CaO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the secondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227686
- 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; Ca3Ta4(O6F)2; Ca-F-O-Ta
- OSTI Identifier:
- 1708636
- DOI:
- https://doi.org/10.17188/1708636
Citation Formats
The Materials Project. Materials Data on Ca3Ta4(O6F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708636.
The Materials Project. Materials Data on Ca3Ta4(O6F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708636
The Materials Project. 2020.
"Materials Data on Ca3Ta4(O6F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708636. https://www.osti.gov/servlets/purl/1708636. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1708636,
title = {Materials Data on Ca3Ta4(O6F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with four equivalent CaO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1708636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}