Materials Data on MgAg2(PS3)2 by Materials Project

doi:10.17188/1680837

Title: Materials Data on MgAg2(PS3)2 by Materials Project

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Abstract

MgAg2(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with eight equivalent AgS4 trigonal pyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) Mg–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent MgS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ag–S bond distances ranging from 2.51–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Ag1+, and one P4+ atom to form a mixture of distorted corner and edge-sharing SMgAg2P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1222065

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; MgAg2(PS3)2; Ag-Mg-P-S

OSTI Identifier:: 1680837

DOI:: https://doi.org/10.17188/1680837

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                    The Materials Project. Materials Data on MgAg2(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680837.

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                    The Materials Project. Materials Data on MgAg2(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680837

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                    The Materials Project. 2020.  
"Materials Data on MgAg2(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680837.  https://www.osti.gov/servlets/purl/1680837. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1680837,

  title        = {Materials Data on MgAg2(PS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgAg2(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with eight equivalent AgS4 trigonal pyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) Mg–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent MgS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ag–S bond distances ranging from 2.51–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Ag1+, and one P4+ atom to form a mixture of distorted corner and edge-sharing SMgAg2P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom.},

  doi          = {10.17188/1680837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680837

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