Materials Data on Cr4InAgSe8 by Materials Project

doi:10.17188/1678023

Title: Materials Data on Cr4InAgSe8 by Materials Project

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Abstract

Cr4AgInSe8 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 AgSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.61 Å) Cr–Se bond lengths. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ag–Se bond lengths are 2.63 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SeCr3In tetrahedra that share corners with three equivalent SeCr3In tetrahedra, corners with nine equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3In tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SeCr3Ag trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1226322

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; Cr4InAgSe8; Ag-Cr-In-Se

OSTI Identifier:: 1678023

DOI:: https://doi.org/10.17188/1678023

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                    The Materials Project. Materials Data on Cr4InAgSe8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678023.

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                    The Materials Project. Materials Data on Cr4InAgSe8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678023

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                    The Materials Project. 2020.  
"Materials Data on Cr4InAgSe8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678023.  https://www.osti.gov/servlets/purl/1678023. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1678023,

  title        = {Materials Data on Cr4InAgSe8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr4AgInSe8 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 AgSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.61 Å) Cr–Se bond lengths. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ag–Se bond lengths are 2.63 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SeCr3In tetrahedra that share corners with three equivalent SeCr3In tetrahedra, corners with nine equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3In tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SeCr3Ag trigonal pyramids that share corners with nine equivalent SeCr3In tetrahedra, corners with three equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3Ag trigonal pyramids.},

  doi          = {10.17188/1678023},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1678023

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