Materials Data on Al4CrS8 by Materials Project

doi:10.17188/1749157

Title: Materials Data on Al4CrS8 by Materials Project

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Abstract

CrAl4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr4+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cr–S bond lengths are 2.21 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CrS4 tetrahedra and edges with six equivalent AlS6 octahedra. There are three shorter (2.32 Å) and three longer (2.59 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr4+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl3Cr tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1228748

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; Al4CrS8; Al-Cr-S

OSTI Identifier:: 1749157

DOI:: https://doi.org/10.17188/1749157

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                    The Materials Project. Materials Data on Al4CrS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749157.

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                    The Materials Project. Materials Data on Al4CrS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749157

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                    The Materials Project. 2020.  
"Materials Data on Al4CrS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749157.  https://www.osti.gov/servlets/purl/1749157. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749157,

  title        = {Materials Data on Al4CrS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrAl4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr4+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cr–S bond lengths are 2.21 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CrS4 tetrahedra and edges with six equivalent AlS6 octahedra. There are three shorter (2.32 Å) and three longer (2.59 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr4+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl3Cr tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms.},

  doi          = {10.17188/1749157},

  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/10.17188/1749157

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