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

Title: Materials Data on K4GaAu8 by Materials Project

Abstract

K4Au8Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.44–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to ten Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.84 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.52–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.80 Å. There are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a 1-coordinate geometry to five K1+, two Au+0.75-, and one Ga2+ atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Au–Au bond lengths. The Au–Ga bond length is 2.50 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to five K1+, three Au+0.75-, and one Ga2+ atom.more » There are two shorter (2.81 Å) and one longer (2.84 Å) Au–Au bond lengths. The Au–Ga bond length is 2.47 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to six K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.86 Å) Au–Au bond lengths. The Au–Ga bond length is 2.48 Å. In the fourth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. All Au–Au bond lengths are 2.87 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with four equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. Both Au–Au bond lengths are 2.84 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 11-coordinate geometry to five K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.86 Å. In the seventh Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to four K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.96 Å. Ga2+ is bonded to four Au+0.75- atoms to form GaAu4 tetrahedra that share corners with three AuK6Au6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-31484
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; K4GaAu8; Au-Ga-K
OSTI Identifier:
1205697
DOI:
https://doi.org/10.17188/1205697

Citation Formats

The Materials Project. Materials Data on K4GaAu8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205697.
The Materials Project. Materials Data on K4GaAu8 by Materials Project. United States. doi:https://doi.org/10.17188/1205697
The Materials Project. 2020. "Materials Data on K4GaAu8 by Materials Project". United States. doi:https://doi.org/10.17188/1205697. https://www.osti.gov/servlets/purl/1205697. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1205697,
title = {Materials Data on K4GaAu8 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Au8Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.44–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to ten Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.84 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.52–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.80 Å. There are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a 1-coordinate geometry to five K1+, two Au+0.75-, and one Ga2+ atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Au–Au bond lengths. The Au–Ga bond length is 2.50 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to five K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.84 Å) Au–Au bond lengths. The Au–Ga bond length is 2.47 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to six K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.86 Å) Au–Au bond lengths. The Au–Ga bond length is 2.48 Å. In the fourth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. All Au–Au bond lengths are 2.87 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with four equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. Both Au–Au bond lengths are 2.84 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 11-coordinate geometry to five K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.86 Å. In the seventh Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to four K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.96 Å. Ga2+ is bonded to four Au+0.75- atoms to form GaAu4 tetrahedra that share corners with three AuK6Au6 cuboctahedra.},
doi = {10.17188/1205697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}