Materials Data on In2GaBiS6 by Materials Project

doi:10.17188/1269239

Title: Materials Data on In2GaBiS6 by Materials Project

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Abstract

In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.57–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-556231

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; In2GaBiS6; Bi-Ga-In-S

OSTI Identifier:: 1269239

DOI:: https://doi.org/10.17188/1269239

Citation Formats


                    The Materials Project. Materials Data on In2GaBiS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269239.

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                    The Materials Project. Materials Data on In2GaBiS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269239

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                    The Materials Project. 2020.  
"Materials Data on In2GaBiS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269239.  https://www.osti.gov/servlets/purl/1269239. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269239,

  title        = {Materials Data on In2GaBiS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.57–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms.},

  doi          = {10.17188/1269239},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1269239

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