Materials Data on TaMoS4 by Materials Project

doi:10.17188/1714777

Title: Materials Data on TaMoS4 by Materials Project

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Abstract

TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction. Ta5+ 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 MoS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–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 Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1217917

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; TaMoS4; Mo-S-Ta

OSTI Identifier:: 1714777

DOI:: https://doi.org/10.17188/1714777

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                    The Materials Project. Materials Data on TaMoS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1714777.

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                    The Materials Project. Materials Data on TaMoS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714777

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                    The Materials Project. 2020.  
"Materials Data on TaMoS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714777.  https://www.osti.gov/servlets/purl/1714777. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1714777,

  title        = {Materials Data on TaMoS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction. Ta5+ 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 MoS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–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 Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.},

  doi          = {10.17188/1714777},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1714777

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