Materials Data on Ta4FeS8 by Materials Project

doi:10.17188/1267892

Title: Materials Data on Ta4FeS8 by Materials Project

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Abstract

Ta4FeS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.45 Å) and four longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids and faces with two equivalent FeS6 octahedra. All Ta–S bond lengths are 2.46 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-554416

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; Ta4FeS8; Fe-S-Ta

OSTI Identifier:: 1267892

DOI:: https://doi.org/10.17188/1267892

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                    The Materials Project. Materials Data on Ta4FeS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267892.

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                    The Materials Project. Materials Data on Ta4FeS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267892

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                    The Materials Project. 2020.  
"Materials Data on Ta4FeS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267892.  https://www.osti.gov/servlets/purl/1267892. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1267892,

  title        = {Materials Data on Ta4FeS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta4FeS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.45 Å) and four longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six equivalent TaS6 pentagonal pyramids and faces with two equivalent FeS6 octahedra. All Ta–S bond lengths are 2.46 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.},

  doi          = {10.17188/1267892},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267892

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