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Title: Materials Data on Fe2CuS3 by Materials Project

Abstract

CuFe2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.25–2.67 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.40 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.36 Å.more » In the fifth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.14–2.35 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.36 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.38 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.39 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six FeS6 octahedra, edges with six CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cu–S bond distances ranging from 2.34–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Cu–S bond distances ranging from 2.31–2.73 Å. In the third Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Cu–S bond distances ranging from 2.31–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six CuS6 octahedra, edges with six FeS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Cu–S bond distances ranging from 2.24–2.75 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-1225005
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; Fe2CuS3; Cu-Fe-S
OSTI Identifier:
1745763
DOI:
https://doi.org/10.17188/1745763

Citation Formats

The Materials Project. Materials Data on Fe2CuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745763.
The Materials Project. Materials Data on Fe2CuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1745763
The Materials Project. 2020. "Materials Data on Fe2CuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1745763. https://www.osti.gov/servlets/purl/1745763. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745763,
title = {Materials Data on Fe2CuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuFe2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.25–2.67 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.40 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.36 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.14–2.35 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.36 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.38 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.39 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six FeS6 octahedra, edges with six CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cu–S bond distances ranging from 2.34–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Cu–S bond distances ranging from 2.31–2.73 Å. In the third Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Cu–S bond distances ranging from 2.31–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six CuS6 octahedra, edges with six FeS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Cu–S bond distances ranging from 2.24–2.75 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms.},
doi = {10.17188/1745763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}