U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Ta7O19 by Materials Project
Abstract
Li3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772220
- 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; Li3Ta7O19; Li-O-Ta
- OSTI Identifier:
- 1301114
- DOI:
- https://doi.org/10.17188/1301114
Citation Formats
The Materials Project. Materials Data on Li3Ta7O19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301114.
The Materials Project. Materials Data on Li3Ta7O19 by Materials Project. United States. doi:https://doi.org/10.17188/1301114
The Materials Project. 2020.
"Materials Data on Li3Ta7O19 by Materials Project". United States. doi:https://doi.org/10.17188/1301114. https://www.osti.gov/servlets/purl/1301114. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301114,
title = {Materials Data on Li3Ta7O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.},
doi = {10.17188/1301114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}