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Title: Materials Data on K6ZnSe4 by Materials Project

Abstract

K6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.27–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.82 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. All Zn–Se bond lengths are 2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to nine K1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Zn2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1147626
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; K6ZnSe4; K-Se-Zn
OSTI Identifier:
1674872
DOI:
https://doi.org/10.17188/1674872

Citation Formats

The Materials Project. Materials Data on K6ZnSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674872.
The Materials Project. Materials Data on K6ZnSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1674872
The Materials Project. 2020. "Materials Data on K6ZnSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1674872. https://www.osti.gov/servlets/purl/1674872. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1674872,
title = {Materials Data on K6ZnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.27–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.82 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. All Zn–Se bond lengths are 2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to nine K1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Zn2+ atom.},
doi = {10.17188/1674872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}