Materials Data on Ba2SnS3F2 by Materials Project

doi:10.17188/1192775

Title: Materials Data on Ba2SnS3F2 by Materials Project

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Abstract

Ba2SnS3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one S2- and four equivalent F1- atoms. The Ba–S bond length is 3.40 Å. All Ba–F bond lengths are 2.71 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-17918

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; Ba2SnS3F2; Ba-F-S-Sn

OSTI Identifier:: 1192775

DOI:: https://doi.org/10.17188/1192775

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                    The Materials Project. Materials Data on Ba2SnS3F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192775.

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                    The Materials Project. Materials Data on Ba2SnS3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192775

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                    The Materials Project. 2020.  
"Materials Data on Ba2SnS3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192775.  https://www.osti.gov/servlets/purl/1192775. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1192775,

  title        = {Materials Data on Ba2SnS3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2SnS3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one S2- and four equivalent F1- atoms. The Ba–S bond length is 3.40 Å. All Ba–F bond lengths are 2.71 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.},

  doi          = {10.17188/1192775},

  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/10.17188/1192775

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