Materials Data on Ba(GaS2)2 by Materials Project

doi:10.17188/1308182

Title: Materials Data on Ba(GaS2)2 by Materials Project

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Abstract

BaGa2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent GaS4 tetrahedra and edges with six equivalent GaS4 tetrahedra. There are six shorter (3.59 Å) and six longer (3.63 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ba–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four equivalent GaS4 tetrahedra, and an edgeedge with one BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-849286

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; Ba(GaS2)2; Ba-Ga-S

OSTI Identifier:: 1308182

DOI:: https://doi.org/10.17188/1308182

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                    The Materials Project. Materials Data on Ba(GaS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308182.

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                    The Materials Project. Materials Data on Ba(GaS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308182

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                    The Materials Project. 2020.  
"Materials Data on Ba(GaS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308182.  https://www.osti.gov/servlets/purl/1308182. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1308182,

  title        = {Materials Data on Ba(GaS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaGa2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent GaS4 tetrahedra and edges with six equivalent GaS4 tetrahedra. There are six shorter (3.59 Å) and six longer (3.63 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ba–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four equivalent GaS4 tetrahedra, and an edgeedge with one BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms.},

  doi          = {10.17188/1308182},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1308182

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