Materials Data on BaHgS2 by Materials Project

doi:10.17188/1202144

Title: Materials Data on BaHgS2 by Materials Project

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Abstract

BaHgS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.26–3.36 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are two shorter (2.38 Å) and three longer (3.33 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Hg2+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and four Hg2+ atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28007

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; BaHgS2; Ba-Hg-S

OSTI Identifier:: 1202144

DOI:: https://doi.org/10.17188/1202144

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                    The Materials Project. Materials Data on BaHgS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202144.

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                    The Materials Project. Materials Data on BaHgS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202144

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                    The Materials Project. 2020.  
"Materials Data on BaHgS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202144.  https://www.osti.gov/servlets/purl/1202144. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202144,

  title        = {Materials Data on BaHgS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaHgS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.26–3.36 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are two shorter (2.38 Å) and three longer (3.33 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Hg2+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and four Hg2+ atoms to form distorted SBa2Hg4 octahedra that share corners with four equivalent SBa4Hg2 octahedra and edges with four SBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Hg2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hg2+ atoms to form distorted SBa4Hg2 octahedra that share corners with eight SBa2Hg4 octahedra, edges with four SBa2Hg4 octahedra, and faces with two equivalent SBa4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 42–57°.},

  doi          = {10.17188/1202144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202144

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