Materials Data on Ti(CuS)4 by Materials Project

doi:10.17188/1203163

Title: Materials Data on Ti(CuS)4 by Materials Project

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Abstract

Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-29091

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; Ti(CuS)4; Cu-S-Ti

OSTI Identifier:: 1203163

DOI:: https://doi.org/10.17188/1203163

Citation Formats


                    The Materials Project. Materials Data on Ti(CuS)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203163.

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                    The Materials Project. Materials Data on Ti(CuS)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203163

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                    The Materials Project. 2020.  
"Materials Data on Ti(CuS)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203163.  https://www.osti.gov/servlets/purl/1203163. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1203163,

  title        = {Materials Data on Ti(CuS)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.},

  doi          = {10.17188/1203163},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203163

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