Materials Data on Cr4FeCuSe8 by Materials Project

doi:10.17188/1728772

Title: Materials Data on Cr4FeCuSe8 by Materials Project

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Abstract

Cr4FeCuSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Fe trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1226315

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; Cr4FeCuSe8; Cr-Cu-Fe-Se

OSTI Identifier:: 1728772

DOI:: https://doi.org/10.17188/1728772

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                    The Materials Project. Materials Data on Cr4FeCuSe8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728772.

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                    The Materials Project. Materials Data on Cr4FeCuSe8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728772

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                    The Materials Project. 2020.  
"Materials Data on Cr4FeCuSe8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728772.  https://www.osti.gov/servlets/purl/1728772. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1728772,

  title        = {Materials Data on Cr4FeCuSe8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr4FeCuSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Fe trigonal pyramids.},

  doi          = {10.17188/1728772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1728772

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