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Title: Materials Data on Sr2LiTaN3F by Materials Project

Abstract

LiSr2TaN3F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to two N3- and two equivalent F1- atoms to form distorted LiN2F2 tetrahedra that share corners with two equivalent LiN2F2 tetrahedra and corners with three equivalent TaN4 tetrahedra. There are one shorter (2.08 Å) and one longer (2.15 Å) Li–N bond lengths. There is one shorter (1.92 Å) and one longer (1.97 Å) Li–F bond length. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.02 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four N3- and two equivalent F1- atoms. There are a spread of Sr–N bond distances ranging from 2.61–2.71 Å. There are one shorter (2.56 Å) and one longer (2.62 Å) Sr–F bond lengths. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with three equivalent LiN2F2 tetrahedra. There are a spread ofmore » Ta–N bond distances ranging from 1.93–2.02 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 21–24°. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, three Sr2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Sr2+, and two equivalent Ta5+ atoms. F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four Sr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-979340
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; Sr2LiTaN3F; F-Li-N-Sr-Ta
OSTI Identifier:
1316125
DOI:
https://doi.org/10.17188/1316125

Citation Formats

The Materials Project. Materials Data on Sr2LiTaN3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316125.
The Materials Project. Materials Data on Sr2LiTaN3F by Materials Project. United States. doi:https://doi.org/10.17188/1316125
The Materials Project. 2020. "Materials Data on Sr2LiTaN3F by Materials Project". United States. doi:https://doi.org/10.17188/1316125. https://www.osti.gov/servlets/purl/1316125. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1316125,
title = {Materials Data on Sr2LiTaN3F by Materials Project},
author = {The Materials Project},
abstractNote = {LiSr2TaN3F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to two N3- and two equivalent F1- atoms to form distorted LiN2F2 tetrahedra that share corners with two equivalent LiN2F2 tetrahedra and corners with three equivalent TaN4 tetrahedra. There are one shorter (2.08 Å) and one longer (2.15 Å) Li–N bond lengths. There is one shorter (1.92 Å) and one longer (1.97 Å) Li–F bond length. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.02 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four N3- and two equivalent F1- atoms. There are a spread of Sr–N bond distances ranging from 2.61–2.71 Å. There are one shorter (2.56 Å) and one longer (2.62 Å) Sr–F bond lengths. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with three equivalent LiN2F2 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–2.02 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 21–24°. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, three Sr2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Sr2+, and two equivalent Ta5+ atoms. F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four Sr2+ atoms.},
doi = {10.17188/1316125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}