Materials Data on Cr4FeCuS8 by Materials Project

doi:10.17188/1281558

Title: Materials Data on Cr4FeCuS8 by Materials Project

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Abstract

Cr4FeCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.43 Å) Cr–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–S bond lengths are 2.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-6685

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; Cr4FeCuS8; Cr-Cu-Fe-S

OSTI Identifier:: 1281558

DOI:: https://doi.org/10.17188/1281558

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                    The Materials Project. Materials Data on Cr4FeCuS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281558.

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                    The Materials Project. Materials Data on Cr4FeCuS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281558

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                    The Materials Project. 2020.  
"Materials Data on Cr4FeCuS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281558.  https://www.osti.gov/servlets/purl/1281558. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281558,

  title        = {Materials Data on Cr4FeCuS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr4FeCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.43 Å) Cr–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–S bond lengths are 2.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.},

  doi          = {10.17188/1281558},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1281558

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