Materials Data on KAg3Se2 by Materials Project

doi:10.17188/1315867

Title: Materials Data on KAg3Se2 by Materials Project

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Abstract

KAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and face-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.41–3.72 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.22 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.77 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-9782

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; KAg3Se2; Ag-K-Se

OSTI Identifier:: 1315867

DOI:: https://doi.org/10.17188/1315867

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                    The Materials Project. Materials Data on KAg3Se2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315867.

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                    The Materials Project. Materials Data on KAg3Se2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315867

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                    The Materials Project. 2020.  
"Materials Data on KAg3Se2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315867.  https://www.osti.gov/servlets/purl/1315867. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1315867,

  title        = {Materials Data on KAg3Se2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and face-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.41–3.72 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.22 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.77 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms.},

  doi          = {10.17188/1315867},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1315867

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