Materials Data on Ba3GdInS6 by Materials Project

doi:10.17188/1741049

Title: Materials Data on Ba3GdInS6 by Materials Project

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Abstract

Ba3GdInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Gd3+ is bonded to six equivalent S2- atoms to form distorted GdS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Gd–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent GdS6 pentagonal pyramids. All In–S bond lengths are 2.66 Å. S2- is bonded to four equivalent Ba2+, one Gd3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4GdIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190744

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; Ba3GdInS6; Ba-Gd-In-S

OSTI Identifier:: 1741049

DOI:: https://doi.org/10.17188/1741049

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                    The Materials Project. Materials Data on Ba3GdInS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741049.

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                    The Materials Project. Materials Data on Ba3GdInS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741049

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                    The Materials Project. 2020.  
"Materials Data on Ba3GdInS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741049.  https://www.osti.gov/servlets/purl/1741049. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1741049,

  title        = {Materials Data on Ba3GdInS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3GdInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Gd3+ is bonded to six equivalent S2- atoms to form distorted GdS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Gd–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent GdS6 pentagonal pyramids. All In–S bond lengths are 2.66 Å. S2- is bonded to four equivalent Ba2+, one Gd3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4GdIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.},

  doi          = {10.17188/1741049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741049

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