Materials Data on Na2ZnSe2 by Materials Project

doi:10.17188/1355015

Title: Materials Data on Na2ZnSe2 by Materials Project

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Abstract

Na2ZnSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Se2- atoms to form distorted NaSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and edges with four equivalent NaSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.03 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.43–2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded to six Na1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeNa6Zn pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: Fri Jul 14 00:00:00 EDT 2017

Other Number(s):: mp-1024052

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; Na2ZnSe2; Na-Se-Zn

OSTI Identifier:: 1355015

DOI:: https://doi.org/10.17188/1355015

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                    The Materials Project. Materials Data on Na2ZnSe2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1355015.

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                    The Materials Project. Materials Data on Na2ZnSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355015

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                    The Materials Project. 2017.  
"Materials Data on Na2ZnSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355015.  https://www.osti.gov/servlets/purl/1355015. Pub date:Fri Jul 14 00:00:00 EDT 2017

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@article{osti_1355015,

  title        = {Materials Data on Na2ZnSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2ZnSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Se2- atoms to form distorted NaSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and edges with four equivalent NaSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.03 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.43–2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded to six Na1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeNa6Zn pentagonal bipyramids.},

  doi          = {10.17188/1355015},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 14 00:00:00 EDT 2017},

  month        = {Fri Jul 14 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1355015

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