Materials Data on TiCuS4 by Materials Project

doi:10.17188/1723205

Title: Materials Data on TiCuS4 by Materials Project

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Abstract

CuTiS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti3+ is bonded to six S1- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent TiS6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ti–S bond lengths. Cu1+ is bonded to four S1- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to one Ti3+ and one Cu1+ atom. In the second S1- site, S1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Cu1+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1216896

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; TiCuS4; Cu-S-Ti

OSTI Identifier:: 1723205

DOI:: https://doi.org/10.17188/1723205

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                    The Materials Project. Materials Data on TiCuS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1723205.

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                    The Materials Project. Materials Data on TiCuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1723205

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                    The Materials Project. 2020.  
"Materials Data on TiCuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1723205.  https://www.osti.gov/servlets/purl/1723205. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1723205,

  title        = {Materials Data on TiCuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTiS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti3+ is bonded to six S1- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent TiS6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ti–S bond lengths. Cu1+ is bonded to four S1- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to one Ti3+ and one Cu1+ atom. In the second S1- site, S1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Cu1+ atom.},

  doi          = {10.17188/1723205},

  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/10.17188/1723205

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