U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTa3O8 by Materials Project
Abstract
LiTa3O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-863362
- 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; LiTa3O8; Li-O-Ta
- OSTI Identifier:
- 1309830
- DOI:
- https://doi.org/10.17188/1309830
Citation Formats
The Materials Project. Materials Data on LiTa3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1309830.
The Materials Project. Materials Data on LiTa3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1309830
The Materials Project. 2020.
"Materials Data on LiTa3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1309830. https://www.osti.gov/servlets/purl/1309830. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1309830,
title = {Materials Data on LiTa3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTa3O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.12 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two 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 distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two equivalent Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.},
doi = {10.17188/1309830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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