Materials Data on Tm(CuS)3 by Materials Project

doi:10.17188/1674841

Title: Materials Data on Tm(CuS)3 by Materials Project

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Abstract

Tm(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent TmS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Tm–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent TmS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent TmS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded to two equivalent Tm3+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing STm2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1216740

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; Tm(CuS)3; Cu-S-Tm

OSTI Identifier:: 1674841

DOI:: https://doi.org/10.17188/1674841

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                    The Materials Project. Materials Data on Tm(CuS)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674841.

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                    The Materials Project. Materials Data on Tm(CuS)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674841

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                    The Materials Project. 2020.  
"Materials Data on Tm(CuS)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674841.  https://www.osti.gov/servlets/purl/1674841. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1674841,

  title        = {Materials Data on Tm(CuS)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent TmS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Tm–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent TmS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent TmS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded to two equivalent Tm3+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing STm2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.},

  doi          = {10.17188/1674841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674841

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