Materials Data on Ta5S8 by Materials Project

doi:10.17188/1667014

Title: Materials Data on Ta5S8 by Materials Project

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Abstract

Ta5S8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta5S8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ta+3.20+ sites. In the first Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the second Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the third Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are two shorter (2.45 Å) and four longer (2.53 Å) Ta–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.20+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.20+ atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1218017

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; Ta5S8; S-Ta

OSTI Identifier:: 1667014

DOI:: https://doi.org/10.17188/1667014

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                    The Materials Project. Materials Data on Ta5S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667014.

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                    The Materials Project. Materials Data on Ta5S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667014

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                    The Materials Project. 2020.  
"Materials Data on Ta5S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667014.  https://www.osti.gov/servlets/purl/1667014. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1667014,

  title        = {Materials Data on Ta5S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta5S8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta5S8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ta+3.20+ sites. In the first Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the second Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the third Ta+3.20+ site, Ta+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are two shorter (2.45 Å) and four longer (2.53 Å) Ta–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.20+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.20+ atoms.},

  doi          = {10.17188/1667014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1667014

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