skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K4Au6S5 by Materials Project

Abstract

K4Au6S5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to four equivalent Au1+ and five S2- atoms. There are two shorter (3.51 Å) and two longer (3.61 Å) K–Au bond lengths. There are a spread of K–S bond distances ranging from 3.23–3.81 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.49 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent K1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and two equivalent Au1+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Au1+ atoms to form face-sharing SK3Au3 octahedra.

Publication Date:
Other Number(s):
mp-29341
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K4Au6S5; Au-K-S
OSTI Identifier:
1203696
DOI:
https://doi.org/10.17188/1203696

Citation Formats

The Materials Project. Materials Data on K4Au6S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203696.
The Materials Project. Materials Data on K4Au6S5 by Materials Project. United States. doi:https://doi.org/10.17188/1203696
The Materials Project. 2020. "Materials Data on K4Au6S5 by Materials Project". United States. doi:https://doi.org/10.17188/1203696. https://www.osti.gov/servlets/purl/1203696. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1203696,
title = {Materials Data on K4Au6S5 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Au6S5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to four equivalent Au1+ and five S2- atoms. There are two shorter (3.51 Å) and two longer (3.61 Å) K–Au bond lengths. There are a spread of K–S bond distances ranging from 3.23–3.81 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.49 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent K1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and two equivalent Au1+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Au1+ atoms to form face-sharing SK3Au3 octahedra.},
doi = {10.17188/1203696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}