Materials Data on Ca3Au4 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189128· OSTI ID:1189128

The Materials Project

Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1189128
• Report Number(s): mp-12699
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ca3Au4
Au-Ca