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Title: Materials Data on Sr3LiTa4(O6F)2 by Materials Project

Abstract

LiSr3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six equivalent O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.76 Å. Both Li–F bond lengths are 1.97 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form distorted SrO6F2 hexagonal bipyramids that share edges with four equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.69 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.43 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ta–O bond lengths aremore » 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two equivalent Ta+4.75+ atoms. F1- is bonded to one Li1+ and three equivalent Sr2+ atoms to form distorted corner-sharing FSr3Li tetrahedra.« less

Publication Date:
Other Number(s):
mp-756170
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; Sr3LiTa4(O6F)2; F-Li-O-Sr-Ta
OSTI Identifier:
1290429
DOI:
10.17188/1290429

Citation Formats

The Materials Project. Materials Data on Sr3LiTa4(O6F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290429.
The Materials Project. Materials Data on Sr3LiTa4(O6F)2 by Materials Project. United States. doi:10.17188/1290429.
The Materials Project. 2020. "Materials Data on Sr3LiTa4(O6F)2 by Materials Project". United States. doi:10.17188/1290429. https://www.osti.gov/servlets/purl/1290429. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290429,
title = {Materials Data on Sr3LiTa4(O6F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSr3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six equivalent O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.76 Å. Both Li–F bond lengths are 1.97 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form distorted SrO6F2 hexagonal bipyramids that share edges with four equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.69 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.43 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ta–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two equivalent Ta+4.75+ atoms. F1- is bonded to one Li1+ and three equivalent Sr2+ atoms to form distorted corner-sharing FSr3Li tetrahedra.},
doi = {10.17188/1290429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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