Materials Data on Ta3(CuS3)2 by Materials Project

doi:10.17188/1705010

Title: Materials Data on Ta3(CuS3)2 by Materials Project

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Abstract

TaCuS2Ta2CuS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CuS4 sheets oriented in the (0, 0, 1) direction and two TaCuS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CuS4 sheet, there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms to form distorted edge-sharing STa3Cu3 pentagonal pyramids. In the third S2- site, S2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1218656

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; Ta3(CuS3)2; Cu-S-Ta

OSTI Identifier:: 1705010

DOI:: https://doi.org/10.17188/1705010

Citation Formats


                    The Materials Project. Materials Data on Ta3(CuS3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705010.

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                    The Materials Project. Materials Data on Ta3(CuS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705010

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                    The Materials Project. 2019.  
"Materials Data on Ta3(CuS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705010.  https://www.osti.gov/servlets/purl/1705010. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1705010,

  title        = {Materials Data on Ta3(CuS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaCuS2Ta2CuS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CuS4 sheets oriented in the (0, 0, 1) direction and two TaCuS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CuS4 sheet, there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms to form distorted edge-sharing STa3Cu3 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In each TaCuS2 sheet, Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Cu1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.33+ and three equivalent Cu1+ atoms.},

  doi          = {10.17188/1705010},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1705010

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