Materials Data on TiCuS2 by Materials Project

doi:10.17188/1706937

Title: Materials Data on TiCuS2 by Materials Project

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Abstract

TiCuS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent CuS4 trigonal pyramids, edges with six equivalent TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are three shorter (2.45 Å) and three longer (2.52 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine equivalent TiS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ti3+ and three equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1216883

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; TiCuS2; Cu-S-Ti

OSTI Identifier:: 1706937

DOI:: https://doi.org/10.17188/1706937

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                    The Materials Project. Materials Data on TiCuS2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1706937.

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                    The Materials Project. Materials Data on TiCuS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706937

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                    The Materials Project. 2019.  
"Materials Data on TiCuS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706937.  https://www.osti.gov/servlets/purl/1706937. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1706937,

  title        = {Materials Data on TiCuS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiCuS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent CuS4 trigonal pyramids, edges with six equivalent TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are three shorter (2.45 Å) and three longer (2.52 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine equivalent TiS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ti3+ and three equivalent Cu1+ atoms.},

  doi          = {10.17188/1706937},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1706937

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