Materials Data on GaAg(GeSe3)2 by Materials Project

doi:10.17188/1695896

Title: Materials Data on GaAg(GeSe3)2 by Materials Project

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Abstract

AgGaGe2Se6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.97 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.39–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1224898

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(GeSe3)2; Ag-Ga-Ge-Se

OSTI Identifier:: 1695896

DOI:: https://doi.org/10.17188/1695896

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                    The Materials Project. Materials Data on GaAg(GeSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695896.

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                    The Materials Project. Materials Data on GaAg(GeSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695896

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                    The Materials Project. 2020.  
"Materials Data on GaAg(GeSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695896.  https://www.osti.gov/servlets/purl/1695896. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1695896,

  title        = {Materials Data on GaAg(GeSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgGaGe2Se6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.97 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.39–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.},

  doi          = {10.17188/1695896},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1695896

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