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Title: Materials Data on Ba3FeS5 by Materials Project

Abstract

Ba3FeS5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.97–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.99–3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.83 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.81 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.44 Å) and three longer (2.70 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) Fe–S bond lengths. In themore » third Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.51 Å) and three longer (2.59 Å) Fe–S bond lengths. There are ten inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the second S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.13 Å. In the fourth S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.12 Å. In the fifth S+1.80- site, S+1.80- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the sixth S+1.80- site, S+1.80- is bonded in a 8-coordinate geometry to six Ba2+ and two S+1.80- atoms. There are one shorter (2.20 Å) and one longer (3.12 Å) S–S bond lengths. In the seventh S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. In the eighth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ and one S+1.80- atom. In the ninth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the tenth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228708
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; Ba3FeS5; Ba-Fe-S
OSTI Identifier:
1708208
DOI:
https://doi.org/10.17188/1708208

Citation Formats

The Materials Project. Materials Data on Ba3FeS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708208.
The Materials Project. Materials Data on Ba3FeS5 by Materials Project. United States. doi:https://doi.org/10.17188/1708208
The Materials Project. 2020. "Materials Data on Ba3FeS5 by Materials Project". United States. doi:https://doi.org/10.17188/1708208. https://www.osti.gov/servlets/purl/1708208. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1708208,
title = {Materials Data on Ba3FeS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3FeS5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.97–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.99–3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.83 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.81 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.44 Å) and three longer (2.70 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.51 Å) and three longer (2.59 Å) Fe–S bond lengths. There are ten inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the second S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.13 Å. In the fourth S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.12 Å. In the fifth S+1.80- site, S+1.80- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the sixth S+1.80- site, S+1.80- is bonded in a 8-coordinate geometry to six Ba2+ and two S+1.80- atoms. There are one shorter (2.20 Å) and one longer (3.12 Å) S–S bond lengths. In the seventh S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. In the eighth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ and one S+1.80- atom. In the ninth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the tenth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1708208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}