Materials Data on Ta2FeS4 by Materials Project

doi:10.17188/1696031

Title: Materials Data on Ta2FeS4 by Materials Project

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Abstract

Ta2FeS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2FeS4 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta3+ and three equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1218020

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; Ta2FeS4; Fe-S-Ta

OSTI Identifier:: 1696031

DOI:: https://doi.org/10.17188/1696031

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                    The Materials Project. Materials Data on Ta2FeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696031.

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                    The Materials Project. Materials Data on Ta2FeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696031

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                    The Materials Project. 2020.  
"Materials Data on Ta2FeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696031.  https://www.osti.gov/servlets/purl/1696031. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1696031,

  title        = {Materials Data on Ta2FeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2FeS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2FeS4 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta3+ and three equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms.},

  doi          = {10.17188/1696031},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1696031

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