Materials Data on Fe2AgS3 by Materials Project

doi:10.17188/1266607

Title: Materials Data on Fe2AgS3 by Materials Project

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Abstract

AgFe2S3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.15 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with ten equivalent FeS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Fe+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two equivalent Ag1+ atoms to form distorted corner-sharing SFe2Ag2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-542627

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; Fe2AgS3; Ag-Fe-S

OSTI Identifier:: 1266607

DOI:: https://doi.org/10.17188/1266607

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                    The Materials Project. Materials Data on Fe2AgS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266607.

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                    The Materials Project. Materials Data on Fe2AgS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266607

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                    The Materials Project. 2020.  
"Materials Data on Fe2AgS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266607.  https://www.osti.gov/servlets/purl/1266607. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1266607,

  title        = {Materials Data on Fe2AgS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgFe2S3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.15 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with ten equivalent FeS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Fe+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two equivalent Ag1+ atoms to form distorted corner-sharing SFe2Ag2 trigonal pyramids.},

  doi          = {10.17188/1266607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266607

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