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Title: Materials Data on K3TlAu5 by Materials Project

Abstract

K3Au5Tl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten Au and one Tl atom. There are a spread of K–Au bond distances ranging from 3.41–3.82 Å. The K–Tl bond length is 3.78 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (3.61 Å) and four longer (3.65 Å) K–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent K and six Au atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to four equivalent K and six Au atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six K, three Au, and one Tl atom. The Au–Tl bond length is 2.79 Å. Tl is bonded inmore » a distorted water-like geometry to two equivalent K and two equivalent Au atoms.« less

Publication Date:
Other Number(s):
mp-976190
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; K3TlAu5; Au-K-Tl
OSTI Identifier:
1315053
DOI:
https://doi.org/10.17188/1315053

Citation Formats

The Materials Project. Materials Data on K3TlAu5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315053.
The Materials Project. Materials Data on K3TlAu5 by Materials Project. United States. doi:https://doi.org/10.17188/1315053
The Materials Project. 2020. "Materials Data on K3TlAu5 by Materials Project". United States. doi:https://doi.org/10.17188/1315053. https://www.osti.gov/servlets/purl/1315053. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1315053,
title = {Materials Data on K3TlAu5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Au5Tl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten Au and one Tl atom. There are a spread of K–Au bond distances ranging from 3.41–3.82 Å. The K–Tl bond length is 3.78 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (3.61 Å) and four longer (3.65 Å) K–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent K and six Au atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to four equivalent K and six Au atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six K, three Au, and one Tl atom. The Au–Tl bond length is 2.79 Å. Tl is bonded in a distorted water-like geometry to two equivalent K and two equivalent Au atoms.},
doi = {10.17188/1315053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}