Materials Data on PAu3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695217· OSTI ID:1695217

Au3P is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with fourteen equivalent AuP4Au8 cuboctahedra, edges with six equivalent PAu12 cuboctahedra, edges with twelve equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with sixteen equivalent AuP4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are two shorter (2.87 Å) and two longer (2.98 Å) Au–P bond lengths. P3- is bonded to twelve equivalent Au1+ atoms to form PAu12 cuboctahedra that share corners with six equivalent PAu12 cuboctahedra, corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eighteen equivalent AuP4Au8 cuboctahedra, faces with eight equivalent PAu12 cuboctahedra, and faces with twelve equivalent AuP4Au8 cuboctahedra.

• 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: 1695217
• Report Number(s): mp-1186369
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-P
PAu3
crystal structure