Materials Data on TiCrCuS4 by Materials Project

doi:10.17188/1686012

Title: Materials Data on TiCrCuS4 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1238828

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; TiCrCuS4; Cr-Cu-S-Ti

OSTI Identifier:: 1686012

DOI:: https://doi.org/10.17188/1686012

Citation Formats


                    The Materials Project. Materials Data on TiCrCuS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686012.

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                    The Materials Project. Materials Data on TiCrCuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686012

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                    The Materials Project. 2020.  
"Materials Data on TiCrCuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686012.  https://www.osti.gov/servlets/purl/1686012. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1686012,

  title        = {Materials Data on TiCrCuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1686012},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1686012

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Materials Data on TiCrCuS4 by Materials Project

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CuCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent TiS6 octahedra. All Cr–S bond lengths are 2.41more »« less
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