Materials Data on Ti2CuS4 by Materials Project

doi:10.17188/1207666

Title: Materials Data on Ti2CuS4 by Materials Project

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Abstract

CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3951

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; Ti2CuS4; Cu-S-Ti

OSTI Identifier:: 1207666

DOI:: https://doi.org/10.17188/1207666

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                    The Materials Project. Materials Data on Ti2CuS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207666.

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                    The Materials Project. Materials Data on Ti2CuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207666

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                    The Materials Project. 2020.  
"Materials Data on Ti2CuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207666.  https://www.osti.gov/servlets/purl/1207666. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1207666,

  title        = {Materials Data on Ti2CuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.},

  doi          = {10.17188/1207666},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207666

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