Materials Data on TmCuSe2 by Materials Project

doi:10.17188/1207144

Title: Materials Data on TmCuSe2 by Materials Project

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Abstract

TmCuSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent TmSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.90 Å) Tm–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent TmSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are one shorter (2.44 Å) and three longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted SeTm3Cu3 octahedra that share corners with six equivalent SeTm3Cu trigonal pyramids, edges with six equivalent SeTm3Cu3 octahedra, and edges with three equivalent SeTm3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Tm3+ and one Cu1+ atom to form distorted SeTm3Cu trigonal pyramids that share corners with six equivalent SeTm3Cu3 octahedra, corners with six equivalent SeTm3Cu trigonal pyramids,more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-36209

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; TmCuSe2; Cu-Se-Tm

OSTI Identifier:: 1207144

DOI:: https://doi.org/10.17188/1207144

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                    The Materials Project. Materials Data on TmCuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207144.

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                    The Materials Project. Materials Data on TmCuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207144

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                    The Materials Project. 2020.  
"Materials Data on TmCuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207144.  https://www.osti.gov/servlets/purl/1207144. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1207144,

  title        = {Materials Data on TmCuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TmCuSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent TmSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.90 Å) Tm–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent TmSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are one shorter (2.44 Å) and three longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted SeTm3Cu3 octahedra that share corners with six equivalent SeTm3Cu trigonal pyramids, edges with six equivalent SeTm3Cu3 octahedra, and edges with three equivalent SeTm3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Tm3+ and one Cu1+ atom to form distorted SeTm3Cu trigonal pyramids that share corners with six equivalent SeTm3Cu3 octahedra, corners with six equivalent SeTm3Cu trigonal pyramids, and edges with three equivalent SeTm3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–73°.},

  doi          = {10.17188/1207144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207144

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