Materials Data on Na6ZnSe4 by Materials Project

doi:10.17188/1354971

Title: Materials Data on Na6ZnSe4 by Materials Project

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Abstract

Na6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.87–3.04 Å. In the second 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 2.95–3.31 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1024047

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; Na6ZnSe4; Na-Se-Zn

OSTI Identifier:: 1354971

DOI:: https://doi.org/10.17188/1354971

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                    The Materials Project. Materials Data on Na6ZnSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1354971.

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                    The Materials Project. Materials Data on Na6ZnSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1354971

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                    The Materials Project. 2020.  
"Materials Data on Na6ZnSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1354971.  https://www.osti.gov/servlets/purl/1354971. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1354971,

  title        = {Materials Data on Na6ZnSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.87–3.04 Å. In the second 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 2.95–3.31 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom.},

  doi          = {10.17188/1354971},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1354971

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