Materials Data on Ca(TiS2)2 by Materials Project

doi:10.17188/1318152

Title: Materials Data on Ca(TiS2)2 by Materials Project

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Abstract

Ca(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. All Ca–S bond lengths are 2.63 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are four shorter (2.52 Å) and two longer (2.54 Å) Ti–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SCaTi3 tetrahedra.

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mvc-11255

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca(TiS2)2; Ca-S-Ti; crystal structure

OSTI Identifier:: 1318152

DOI:: https://doi.org/10.17188/1318152

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                    Materials Data on Ca(TiS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318152.

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                    Materials Data on Ca(TiS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318152

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                    2020.  
"Materials Data on Ca(TiS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318152.  https://www.osti.gov/servlets/purl/1318152. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1318152,

  title        = {Materials Data on Ca(TiS2)2 by Materials Project},

  
  abstractNote = {Ca(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. All Ca–S bond lengths are 2.63 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are four shorter (2.52 Å) and two longer (2.54 Å) Ti–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SCaTi3 tetrahedra.},

  doi          = {10.17188/1318152},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318152

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