Materials Data on CsGa3S5 by Materials Project

doi:10.17188/1276474

Title: Materials Data on CsGa3S5 by Materials Project

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Abstract

CsGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Ga3+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-573145

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; CsGa3S5; Cs-Ga-S

OSTI Identifier:: 1276474

DOI:: https://doi.org/10.17188/1276474

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                    The Materials Project. Materials Data on CsGa3S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276474.

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                    The Materials Project. Materials Data on CsGa3S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276474

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                    The Materials Project. 2020.  
"Materials Data on CsGa3S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276474.  https://www.osti.gov/servlets/purl/1276474. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1276474,

  title        = {Materials Data on CsGa3S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Ga3+ atoms.},

  doi          = {10.17188/1276474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276474

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