Materials Data on Ta9(FeS3)2 by Materials Project

doi:10.17188/1277821

Title: Materials Data on Ta9(FeS3)2 by Materials Project

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Abstract

Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.49 Å. There are one shorter (2.42 Å) and two longer (2.55 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six equivalent Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-615821

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; Ta9(FeS3)2; Fe-S-Ta

OSTI Identifier:: 1277821

DOI:: https://doi.org/10.17188/1277821

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                    The Materials Project. Materials Data on Ta9(FeS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277821.

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                    The Materials Project. Materials Data on Ta9(FeS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277821

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                    The Materials Project. 2020.  
"Materials Data on Ta9(FeS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277821.  https://www.osti.gov/servlets/purl/1277821. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1277821,

  title        = {Materials Data on Ta9(FeS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.49 Å. There are one shorter (2.42 Å) and two longer (2.55 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six equivalent Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Ta atoms.},

  doi          = {10.17188/1277821},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277821

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