Materials Data on Mg4Te3S by Materials Project

doi:10.17188/1710927

Title: Materials Data on Mg4Te3S by Materials Project

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Abstract

Mg4Te3S is Enargite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to three Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. There are two shorter (2.79 Å) and one longer (2.83 Å) Mg–Te bond lengths. The Mg–S bond length is 2.50 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–Te bond lengths. In the third Mg2+ site, Mg2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing MgTe2S2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–S bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with four equivalent SMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra. S2- is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1222100

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; Mg4Te3S; Mg-S-Te

OSTI Identifier:: 1710927

DOI:: https://doi.org/10.17188/1710927

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                    The Materials Project. Materials Data on Mg4Te3S by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1710927.

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                    The Materials Project. Materials Data on Mg4Te3S by Materials Project.  United States.  doi:https://doi.org/10.17188/1710927

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                    The Materials Project. 2019.  
"Materials Data on Mg4Te3S by Materials Project".  United States.  doi:https://doi.org/10.17188/1710927.  https://www.osti.gov/servlets/purl/1710927. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1710927,

  title        = {Materials Data on Mg4Te3S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg4Te3S is Enargite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to three Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. There are two shorter (2.79 Å) and one longer (2.83 Å) Mg–Te bond lengths. The Mg–S bond length is 2.50 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–Te bond lengths. In the third Mg2+ site, Mg2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing MgTe2S2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–S bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with four equivalent SMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra.},

  doi          = {10.17188/1710927},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1710927

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