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Title: Materials Data on Li2Ca2Ta3O10 by Materials Project

Abstract

Li2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.80 Å) Li–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–3.01 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry tomore » one Li1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-15902
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; Li2Ca2Ta3O10; Ca-Li-O-Ta
OSTI Identifier:
1191452
DOI:
https://doi.org/10.17188/1191452

Citation Formats

The Materials Project. Materials Data on Li2Ca2Ta3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191452.
The Materials Project. Materials Data on Li2Ca2Ta3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1191452
The Materials Project. 2020. "Materials Data on Li2Ca2Ta3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1191452. https://www.osti.gov/servlets/purl/1191452. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1191452,
title = {Materials Data on Li2Ca2Ta3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.80 Å) Li–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–3.01 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms.},
doi = {10.17188/1191452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}