Materials Data on GaAgGeS4 by Materials Project

doi:10.17188/1706828

Title: Materials Data on GaAgGeS4 by Materials Project

Abstract

AgGaGeS4 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.72 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. In the third Ga3+more »« less

Publication Date:: 2020-05-01

Other Number(s):: mp-1224946

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; GaAgGeS4; Ag-Ga-Ge-S

OSTI Identifier:: 1706828

DOI:: https://doi.org/10.17188/1706828

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                    The Materials Project. Materials Data on GaAgGeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706828.

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                    The Materials Project. Materials Data on GaAgGeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706828

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                    The Materials Project. 2020.  
"Materials Data on GaAgGeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706828.  https://www.osti.gov/servlets/purl/1706828. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1706828,

  title        = {Materials Data on GaAgGeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgGaGeS4 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.72 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.28 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded to two Ag1+ and two Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra. In the twelfth S2- site, S2- is bonded to two Ag1+, one Ga3+, and one Ge4+ atom to form corner-sharing SGaAg2Ge tetrahedra.},

  doi          = {10.17188/1706828},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)