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Title: Materials Data on LiCa2Ta3O10 by Materials Project

Abstract

LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.16 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in amore » trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774479
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiCa2Ta3O10; Ca-Li-O-Ta
OSTI Identifier:
1302609
DOI:
10.17188/1302609

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCa2Ta3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302609.
Persson, Kristin, & Project, Materials. Materials Data on LiCa2Ta3O10 by Materials Project. United States. doi:10.17188/1302609.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCa2Ta3O10 by Materials Project". United States. doi:10.17188/1302609. https://www.osti.gov/servlets/purl/1302609. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302609,
title = {Materials Data on LiCa2Ta3O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.16 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1302609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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