Materials Data on MnCr4CdS8 by Materials Project

doi:10.17188/1689662

Title: Materials Data on MnCr4CdS8 by Materials Project

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Abstract

Cr4MnCdS8 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 MnS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.46 Å) Cr–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–S bond lengths are 2.41 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three equivalent SCr3Cd tetrahedra, corners with nine equivalent SMnCr3 trigonal pyramids, and edges with three equivalent SCr3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1221813

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; MnCr4CdS8; Cd-Cr-Mn-S

OSTI Identifier:: 1689662

DOI:: https://doi.org/10.17188/1689662

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                    The Materials Project. Materials Data on MnCr4CdS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689662.

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                    The Materials Project. Materials Data on MnCr4CdS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689662

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                    The Materials Project. 2020.  
"Materials Data on MnCr4CdS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689662.  https://www.osti.gov/servlets/purl/1689662. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1689662,

  title        = {Materials Data on MnCr4CdS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr4MnCdS8 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 MnS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.46 Å) Cr–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–S bond lengths are 2.41 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three equivalent SCr3Cd tetrahedra, corners with nine equivalent SMnCr3 trigonal pyramids, and edges with three equivalent SCr3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with nine equivalent SCr3Cd tetrahedra, corners with three equivalent SMnCr3 trigonal pyramids, and edges with three equivalent SMnCr3 trigonal pyramids.},

  doi          = {10.17188/1689662},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1689662

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