Materials Data on AgPS3 by Materials Project

doi:10.17188/1267263

Title: Materials Data on AgPS3 by Materials Project

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Abstract

AgPS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and edges with two equivalent AgS4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ag–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-5470

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; AgPS3; Ag-P-S

OSTI Identifier:: 1267263

DOI:: https://doi.org/10.17188/1267263

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                    The Materials Project. Materials Data on AgPS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267263.

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                    The Materials Project. Materials Data on AgPS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267263

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                    The Materials Project. 2020.  
"Materials Data on AgPS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267263.  https://www.osti.gov/servlets/purl/1267263. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267263,

  title        = {Materials Data on AgPS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgPS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and edges with two equivalent AgS4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ag–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom.},

  doi          = {10.17188/1267263},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267263

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