Materials Data on TaCuS3 by Materials Project

doi:10.17188/1205352

Title: Materials Data on TaCuS3 by Materials Project

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Abstract

CuTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent TaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta5+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-3102

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; TaCuS3; Cu-S-Ta

OSTI Identifier:: 1205352

DOI:: https://doi.org/10.17188/1205352

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                    The Materials Project. Materials Data on TaCuS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205352.

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                    The Materials Project. Materials Data on TaCuS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205352

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                    The Materials Project. 2020.  
"Materials Data on TaCuS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205352.  https://www.osti.gov/servlets/purl/1205352. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1205352,

  title        = {Materials Data on TaCuS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent TaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta5+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Cu1+ atom.},

  doi          = {10.17188/1205352},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205352

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