Materials Data on K2Ag4Se3 by Materials Project

doi:10.17188/1276532

Title: Materials Data on K2Ag4Se3 by Materials Project

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Abstract

K2Ag4Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.45–3.51 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.33–3.49 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Semore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-573891

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; K2Ag4Se3; Ag-K-Se

OSTI Identifier:: 1276532

DOI:: https://doi.org/10.17188/1276532

Citation Formats


                    The Materials Project. Materials Data on K2Ag4Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276532.

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                    The Materials Project. Materials Data on K2Ag4Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276532

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                    The Materials Project. 2020.  
"Materials Data on K2Ag4Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276532.  https://www.osti.gov/servlets/purl/1276532. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276532,

  title        = {Materials Data on K2Ag4Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Ag4Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.45–3.51 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.33–3.49 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.77 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.},

  doi          = {10.17188/1276532},

  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/10.17188/1276532

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