Materials Data on Cr8CoCu3Se16 by Materials Project

doi:10.17188/1728297

Title: Materials Data on Cr8CoCu3Se16 by Materials Project

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Abstract

Cr8CoCu3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CoSe4 tetrahedra, corners with five CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe4 tetrahedra, corners with four CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–Se bond lengths are 2.37 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.40 Å. In the second Cu2+ site, Cu2+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1226059

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; Cr8CoCu3Se16; Co-Cr-Cu-Se

OSTI Identifier:: 1728297

DOI:: https://doi.org/10.17188/1728297

Citation Formats


                    The Materials Project. Materials Data on Cr8CoCu3Se16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728297.

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                    The Materials Project. Materials Data on Cr8CoCu3Se16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728297

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                    The Materials Project. 2020.  
"Materials Data on Cr8CoCu3Se16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728297.  https://www.osti.gov/servlets/purl/1728297. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1728297,

  title        = {Materials Data on Cr8CoCu3Se16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr8CoCu3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CoSe4 tetrahedra, corners with five CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe4 tetrahedra, corners with four CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–Se bond lengths are 2.37 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.40 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Cu trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.},

  doi          = {10.17188/1728297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1728297

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