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Title: Materials Data on K2Zn3S4 by Materials Project

Abstract

K2Zn3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight equivalent ZnS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.14–3.43 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.64 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Zn–S bond distances ranging from 2.33–2.44 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent KS6 octahedra, corners with two equivalent ZnS4 tetrahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–90°. There are a spread of Zn–S bond distances ranging from 2.34–2.47 Å. There are three inequivalent S2- sites.more » In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Zn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1147666
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; K2Zn3S4; K-S-Zn
OSTI Identifier:
1742009
DOI:
https://doi.org/10.17188/1742009

Citation Formats

The Materials Project. Materials Data on K2Zn3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742009.
The Materials Project. Materials Data on K2Zn3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1742009
The Materials Project. 2020. "Materials Data on K2Zn3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1742009. https://www.osti.gov/servlets/purl/1742009. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742009,
title = {Materials Data on K2Zn3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Zn3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight equivalent ZnS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.14–3.43 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.64 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Zn–S bond distances ranging from 2.33–2.44 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent KS6 octahedra, corners with two equivalent ZnS4 tetrahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–90°. There are a spread of Zn–S bond distances ranging from 2.34–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Zn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Zn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Zn2+ atoms.},
doi = {10.17188/1742009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}