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Title: Materials Data on K3Au3I8 by Materials Project

Abstract

K3Au3I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.07 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.69–3.57 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five I1- atoms. There are a spread of Au–I bond distances ranging from 2.59–3.72 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second I1- site, I1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing IK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third I1-more » site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1211892
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; K3Au3I8; Au-I-K
OSTI Identifier:
1707560
DOI:
https://doi.org/10.17188/1707560

Citation Formats

The Materials Project. Materials Data on K3Au3I8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707560.
The Materials Project. Materials Data on K3Au3I8 by Materials Project. United States. doi:https://doi.org/10.17188/1707560
The Materials Project. 2020. "Materials Data on K3Au3I8 by Materials Project". United States. doi:https://doi.org/10.17188/1707560. https://www.osti.gov/servlets/purl/1707560. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1707560,
title = {Materials Data on K3Au3I8 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Au3I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.07 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.69–3.57 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five I1- atoms. There are a spread of Au–I bond distances ranging from 2.59–3.72 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second I1- site, I1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing IK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.},
doi = {10.17188/1707560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}