Materials Data on K3AgSn3Se8 by Materials Project

doi:10.17188/1272851

Title: Materials Data on K3AgSn3Se8 by Materials Project

Abstract

K3AgSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.58 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.59 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one AgSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and onemore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-571594

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; K3AgSn3Se8; Ag-K-Se-Sn

OSTI Identifier:: 1272851

DOI:: 10.17188/1272851

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                    The Materials Project. Materials Data on K3AgSn3Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272851.

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                    The Materials Project. Materials Data on K3AgSn3Se8 by Materials Project.  United States.  doi:10.17188/1272851.

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                    The Materials Project. 2020.  
"Materials Data on K3AgSn3Se8 by Materials Project".  United States.  doi:10.17188/1272851.  https://www.osti.gov/servlets/purl/1272851. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1272851,

  title        = {Materials Data on K3AgSn3Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3AgSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.58 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.59 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one AgSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids.},

  doi          = {10.17188/1272851},

  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)