Materials Data on LiTa6O15 by Materials Project
Abstract
LiTa6O15 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.70 Å. There are six inequivalent Ta+4.83+ sites. In the first Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.23 Å. In the third Ta+4.83+ site, Ta+4.83+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.17 Å. In the fourth Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222573
- 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; LiTa6O15; Li-O-Ta
- OSTI Identifier:
- 1746469
- DOI:
- https://doi.org/10.17188/1746469
Citation Formats
The Materials Project. Materials Data on LiTa6O15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746469.
The Materials Project. Materials Data on LiTa6O15 by Materials Project. United States. doi:https://doi.org/10.17188/1746469
The Materials Project. 2020.
"Materials Data on LiTa6O15 by Materials Project". United States. doi:https://doi.org/10.17188/1746469. https://www.osti.gov/servlets/purl/1746469. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746469,
title = {Materials Data on LiTa6O15 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTa6O15 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.70 Å. There are six inequivalent Ta+4.83+ sites. In the first Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.23 Å. In the third Ta+4.83+ site, Ta+4.83+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.17 Å. In the fourth Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.11 Å. In the fifth Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.17 Å. In the sixth Ta+4.83+ site, Ta+4.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.83+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.83+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and two Ta+4.83+ atoms to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Ta+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+ and two Ta+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.83+ atoms.},
doi = {10.17188/1746469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}