Materials Data on CoAu4 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740251· OSTI ID:1740251

CoAu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms. All Co–Au bond lengths are 2.69 Å. There are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Co2+ and three equivalent Au+0.50- atoms. All Au–Au bond lengths are 3.00 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.91 Å) and three longer (3.00 Å) Au–Au bond lengths. In the third Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.00 Å) Au–Au bond lengths. In the fourth Au+0.50- site, Au+0.50- is bonded to sixteen Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu16 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.91–5.81 Å. In the fifth Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Co2+ and three equivalent Au+0.50- atoms. All Au–Co bond lengths are 2.69 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1740251
• Report Number(s): mp-1226077
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Co
CoAu4
crystal structure