Materials Data on In3Ni by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697747· OSTI ID:1697747

NiIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve In atoms to form NiIn12 cuboctahedra that share corners with four equivalent NiIn12 cuboctahedra, corners with eight equivalent InIn8Ni4 cuboctahedra, edges with eight equivalent NiIn12 cuboctahedra, edges with sixteen equivalent InIn8Ni4 cuboctahedra, faces with four equivalent NiIn12 cuboctahedra, and faces with fourteen InIn8Ni4 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.13 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ni and eight In atoms to form InIn8Ni4 cuboctahedra that share corners with twelve equivalent InIn8Ni4 cuboctahedra, edges with eight equivalent NiIn12 cuboctahedra, edges with sixteen InIn8Ni4 cuboctahedra, faces with four equivalent NiIn12 cuboctahedra, and faces with fourteen InIn8Ni4 cuboctahedra. There are four shorter (3.05 Å) and four longer (3.13 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Ni and eight equivalent In atoms to form InIn8Ni4 cuboctahedra that share corners with four equivalent InIn8Ni4 cuboctahedra, corners with eight equivalent NiIn12 cuboctahedra, edges with twenty-four InIn8Ni4 cuboctahedra, faces with six equivalent NiIn12 cuboctahedra, and faces with twelve InIn8Ni4 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: 1697747
• Report Number(s): mp-1184929
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Ni
In3Ni
crystal structure