Materials Data on Mg(TiS2)2 by Materials Project

doi:10.17188/1320259

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

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Abstract

Mg(TiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–S bond lengths are 2.41 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SMgTi3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mvc-27

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; Mg(TiS2)2; Mg-S-Ti

OSTI Identifier:: 1320259

DOI:: https://doi.org/10.17188/1320259

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                    The Materials Project. Materials Data on Mg(TiS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320259.

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                    The Materials Project. Materials Data on Mg(TiS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320259

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                    The Materials Project. 2020.  
"Materials Data on Mg(TiS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320259.  https://www.osti.gov/servlets/purl/1320259. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1320259,

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

  author       = {The Materials Project},

  abstractNote = {Mg(TiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–S bond lengths are 2.41 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SMgTi3 trigonal pyramids.},

  doi          = {10.17188/1320259},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320259

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