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Title: Materials Data on Ba4Fe3(Se3F2)2 by Materials Project

Abstract

Ba4Fe3(Se3F2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.45 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are two shorter (2.39 Å) and two longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.63–2.85 Å. In the third Fe+2.67+ site, Fe+2.67+ ismore » bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.38 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1195190
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; Ba4Fe3(Se3F2)2; Ba-F-Fe-Se
OSTI Identifier:
1682201
DOI:
https://doi.org/10.17188/1682201

Citation Formats

The Materials Project. Materials Data on Ba4Fe3(Se3F2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682201.
The Materials Project. Materials Data on Ba4Fe3(Se3F2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1682201
The Materials Project. 2020. "Materials Data on Ba4Fe3(Se3F2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1682201. https://www.osti.gov/servlets/purl/1682201. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682201,
title = {Materials Data on Ba4Fe3(Se3F2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Fe3(Se3F2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.45 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are two shorter (2.39 Å) and two longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.63–2.85 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.38 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra.},
doi = {10.17188/1682201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}