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Title: Materials Data on Na2ZnSe2 by Materials Project

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:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on Na2ZnSe2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1355015.
The Materials Project. Materials Data on Na2ZnSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1355015
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
@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 = {2017},
month = {7}
}