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Title: Materials Data on Li19(FeAs)20 by Materials Project

Abstract

Li19(FeAs)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.77 Å. In the second Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the third Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonalmore » bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.76 Å. In the fifth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.75 Å. In the seventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. In the eighth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the ninth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.73 Å. In the tenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.77 Å. In the eleventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the twelfth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the thirteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the fifteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the sixteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.78 Å. In the eighteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.74 Å. In the nineteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. There are twenty inequivalent Fe+2.05+ sites. In the first Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. In the second Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the third Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fourth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fifth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.38 Å. In the sixth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.39 Å. In the seventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with ten LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.39 Å) Fe–As bond lengths. In the eighth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the ninth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the tenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the eleventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the twelfth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the thirteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the fourteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.40 Å. In the fifteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the sixteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with« less

Authors:
Publication Date:
Other Number(s):
mp-530480
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; Li19(FeAs)20; As-Fe-Li
OSTI Identifier:
1263235
DOI:
https://doi.org/10.17188/1263235

Citation Formats

The Materials Project. Materials Data on Li19(FeAs)20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263235.
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The Materials Project. Materials Data on Li19(FeAs)20 by Materials Project. United States. doi:https://doi.org/10.17188/1263235
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The Materials Project. 2020. "Materials Data on Li19(FeAs)20 by Materials Project". United States. doi:https://doi.org/10.17188/1263235. https://www.osti.gov/servlets/purl/1263235. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1263235,
title = {Materials Data on Li19(FeAs)20 by Materials Project},
author = {The Materials Project},
abstractNote = {Li19(FeAs)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.77 Å. In the second Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the third Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.76 Å. In the fifth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.75 Å. In the seventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. In the eighth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the ninth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.73 Å. In the tenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.77 Å. In the eleventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the twelfth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the thirteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the fifteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the sixteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.78 Å. In the eighteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.74 Å. In the nineteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. There are twenty inequivalent Fe+2.05+ sites. In the first Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. In the second Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the third Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fourth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fifth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.38 Å. In the sixth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.39 Å. In the seventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with ten LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.39 Å) Fe–As bond lengths. In the eighth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the ninth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the tenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the eleventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the twelfth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the thirteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the fourteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.40 Å. In the fifteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the sixteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with},
doi = {10.17188/1263235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1263235
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