Materials Data on ZnIn3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313644· OSTI ID:1313644

ZnIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve In atoms to form ZnIn12 cuboctahedra that share corners with four equivalent ZnIn12 cuboctahedra, corners with eight equivalent InZn4In8 cuboctahedra, edges with eight equivalent ZnIn12 cuboctahedra, edges with sixteen equivalent InZn4In8 cuboctahedra, faces with four equivalent ZnIn12 cuboctahedra, and faces with fourteen InZn4In8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.31 Å) Zn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Zn and eight In atoms to form InZn4In8 cuboctahedra that share corners with twelve equivalent InZn4In8 cuboctahedra, edges with eight equivalent ZnIn12 cuboctahedra, edges with sixteen InZn4In8 cuboctahedra, faces with four equivalent ZnIn12 cuboctahedra, and faces with fourteen InZn4In8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.31 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Zn and eight equivalent In atoms to form InZn4In8 cuboctahedra that share corners with four equivalent InZn4In8 cuboctahedra, corners with eight equivalent ZnIn12 cuboctahedra, edges with twenty-four InZn4In8 cuboctahedra, faces with six equivalent ZnIn12 cuboctahedra, and faces with twelve InZn4In8 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: 1313644
• Report Number(s): mp-971832
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Zn
ZnIn3
crystal structure