Materials Data on TmCuTe2 by Materials Project

doi:10.17188/1676846

Title: Materials Data on TmCuTe2 by Materials Project

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Abstract

TmCuTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra, edges with six equivalent TmTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.00 Å) and three longer (3.12 Å) Tm–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent TmTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and edges with three equivalent TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are three shorter (2.59 Å) and one longer (2.63 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tm3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted edge-sharing TeTm3Cu3 octahedra.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1216671

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; TmCuTe2; Cu-Te-Tm

OSTI Identifier:: 1676846

DOI:: https://doi.org/10.17188/1676846

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                    The Materials Project. Materials Data on TmCuTe2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676846.

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                    The Materials Project. Materials Data on TmCuTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676846

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                    The Materials Project. 2019.  
"Materials Data on TmCuTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676846.  https://www.osti.gov/servlets/purl/1676846. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676846,

  title        = {Materials Data on TmCuTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TmCuTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra, edges with six equivalent TmTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.00 Å) and three longer (3.12 Å) Tm–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent TmTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and edges with three equivalent TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are three shorter (2.59 Å) and one longer (2.63 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tm3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted edge-sharing TeTm3Cu3 octahedra.},

  doi          = {10.17188/1676846},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676846

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