DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiTa3O8 by Materials Project

Abstract

LiTa3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.13–2.44 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ta–O bond distances ranging from 1.88–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ta5+more » atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-7638
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:
1293903
DOI:
https://doi.org/10.17188/1293903

Citation Formats

The Materials Project. Materials Data on LiTa3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293903.
The Materials Project. Materials Data on LiTa3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1293903
The Materials Project. 2020. "Materials Data on LiTa3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1293903. https://www.osti.gov/servlets/purl/1293903. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1293903,
title = {Materials Data on LiTa3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTa3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.13–2.44 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ta–O bond distances ranging from 1.88–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.},
doi = {10.17188/1293903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}