Materials Data on GaAg(PSe3)2 by Materials Project

doi:10.17188/1281269

Title: Materials Data on GaAg(PSe3)2 by Materials Project

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Abstract

AgGa(PSe3)2 is Germanium disuphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.96 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.44–2.50 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in anmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-654129

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; GaAg(PSe3)2; Ag-Ga-P-Se

OSTI Identifier:: 1281269

DOI:: https://doi.org/10.17188/1281269

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                    The Materials Project. Materials Data on GaAg(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281269.

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                    The Materials Project. Materials Data on GaAg(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281269

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                    The Materials Project. 2020.  
"Materials Data on GaAg(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281269.  https://www.osti.gov/servlets/purl/1281269. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1281269,

  title        = {Materials Data on GaAg(PSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgGa(PSe3)2 is Germanium disuphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.96 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.44–2.50 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Ga3+ and one P4+ atom.},

  doi          = {10.17188/1281269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281269

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Materials Data on GaAg(PSe3)2 by Materials Project

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