Materials Data on Zn3In by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313676· OSTI ID:1313676

Zn3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.98 Å) Zn–Zn bond lengths. All Zn–In bond lengths are 2.94 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent ZnZn8In4 cuboctahedra, corners with eight equivalent InZn12 cuboctahedra, edges with twenty-four ZnZn8In4 cuboctahedra, faces with six equivalent InZn12 cuboctahedra, and faces with twelve ZnZn8In4 cuboctahedra. All Zn–In bond lengths are 2.98 Å. In is bonded to twelve Zn atoms to form InZn12 cuboctahedra that share corners with four equivalent InZn12 cuboctahedra, corners with eight equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen equivalent ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 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: 1313676
• Report Number(s): mp-971934
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Zn
Zn3In
crystal structure