Materials Data on DyCuSe2 by Materials Project

doi:10.17188/1282671

Title: Materials Data on DyCuSe2 by Materials Project

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Abstract

DyCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent DySe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.95 Å) Dy–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent DySe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SeDy3Cu3 octahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-675349

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; DyCuSe2; Cu-Dy-Se

OSTI Identifier:: 1282671

DOI:: https://doi.org/10.17188/1282671

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                    The Materials Project. Materials Data on DyCuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282671.

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                    The Materials Project. Materials Data on DyCuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282671

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                    The Materials Project. 2020.  
"Materials Data on DyCuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282671.  https://www.osti.gov/servlets/purl/1282671. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1282671,

  title        = {Materials Data on DyCuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {DyCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent DySe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.95 Å) Dy–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent DySe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SeDy3Cu3 octahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.},

  doi          = {10.17188/1282671},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282671

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