Materials Data on ZnCu3 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652341· OSTI ID:1652341

Cu3Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with eighteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the fourth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with sixteen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with thirty-four CuZn3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.24 Å. In the fifth Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.62 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: 1652341
• Report Number(s): mp-1215529
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Zn
ZnCu3
crystal structure