Materials Data on BaSnHgS4 by Materials Project

doi:10.17188/1679762

Title: Materials Data on BaSnHgS4 by Materials Project

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Abstract

BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.39 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.85 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2SnHgmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1183390

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; BaSnHgS4; Ba-Hg-S-Sn

OSTI Identifier:: 1679762

DOI:: https://doi.org/10.17188/1679762

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                    The Materials Project. Materials Data on BaSnHgS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679762.

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                    The Materials Project. Materials Data on BaSnHgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679762

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                    The Materials Project. 2020.  
"Materials Data on BaSnHgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679762.  https://www.osti.gov/servlets/purl/1679762. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1679762,

  title        = {Materials Data on BaSnHgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.39 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.85 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2SnHg trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2SnHg tetrahedra.},

  doi          = {10.17188/1679762},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1679762

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