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Title: Materials Data on K2AlAuI6 by Materials Project

Abstract

K2AuAlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent AlI6 octahedra. All K–I bond lengths are 4.10 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.98 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.82 Å. I1- is bonded to four equivalent K1+, one Au1+, and one Al3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4AlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-1112438
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; K2AlAuI6; Al-Au-I-K
OSTI Identifier:
1678606
DOI:
https://doi.org/10.17188/1678606

Citation Formats

The Materials Project. Materials Data on K2AlAuI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678606.
The Materials Project. Materials Data on K2AlAuI6 by Materials Project. United States. doi:https://doi.org/10.17188/1678606
The Materials Project. 2020. "Materials Data on K2AlAuI6 by Materials Project". United States. doi:https://doi.org/10.17188/1678606. https://www.osti.gov/servlets/purl/1678606. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1678606,
title = {Materials Data on K2AlAuI6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2AuAlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent AlI6 octahedra. All K–I bond lengths are 4.10 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.98 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.82 Å. I1- is bonded to four equivalent K1+, one Au1+, and one Al3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4AlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1678606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}