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Title: Materials Data on LiTa3O8 by Materials Project

Abstract

LiTa3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.54 Å. There are four 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 0–37°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 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 7–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids thatmore » 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 1.93–2.14 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 19–40°. There are four shorter (1.96 Å) and two longer (2.06 Å) Ta–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent 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 T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559908
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:
1271141
DOI:
https://doi.org/10.17188/1271141

Citation Formats

The Materials Project. Materials Data on LiTa3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271141.
The Materials Project. Materials Data on LiTa3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1271141
The Materials Project. 2020. "Materials Data on LiTa3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1271141. https://www.osti.gov/servlets/purl/1271141. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271141,
title = {Materials Data on LiTa3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTa3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.54 Å. There are four 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 0–37°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 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 7–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 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 1.93–2.14 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 19–40°. There are four shorter (1.96 Å) and two longer (2.06 Å) Ta–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent 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 T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1271141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}