Materials Data on Ta3WS8 by Materials Project

doi:10.17188/1723078

Title: Materials Data on Ta3WS8 by Materials Project

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Abstract

TaWS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction and two TaWS4 sheets oriented in the (0, 0, 1) direction. In each TaS2 sheet, Ta+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.67+ atoms. In each TaWS4 sheet, Ta+4.67+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent WS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ta–S bond lengths. W2+ is bonded to six S2- atoms to form distorted WS6 pentagonal pyramids that share edges with two equivalent WS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.67+ and one W2+ atom. In the second S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1218062

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; Ta3WS8; S-Ta-W

OSTI Identifier:: 1723078

DOI:: https://doi.org/10.17188/1723078

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                    The Materials Project. Materials Data on Ta3WS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1723078.

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                    The Materials Project. Materials Data on Ta3WS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1723078

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                    The Materials Project. 2020.  
"Materials Data on Ta3WS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1723078.  https://www.osti.gov/servlets/purl/1723078. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1723078,

  title        = {Materials Data on Ta3WS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaWS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction and two TaWS4 sheets oriented in the (0, 0, 1) direction. In each TaS2 sheet, Ta+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.67+ atoms. In each TaWS4 sheet, Ta+4.67+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent WS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ta–S bond lengths. W2+ is bonded to six S2- atoms to form distorted WS6 pentagonal pyramids that share edges with two equivalent WS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.67+ and one W2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.67+ and two equivalent W2+ atoms.},

  doi          = {10.17188/1723078},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1723078

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