Materials Data on Ta2Ni by Materials Project

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

DOI:https://doi.org/10.17188/1680873· OSTI ID:1680873

Ta2Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with eighteen equivalent NiTa9Ni3 cuboctahedra, edges with eighteen TaTa6Ni6 cuboctahedra, faces with six equivalent NiTa9Ni3 cuboctahedra, and faces with fourteen TaTa6Ni6 cuboctahedra. All Ta–Ta bond lengths are 2.89 Å. All Ta–Ni bond lengths are 2.83 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are four shorter (2.78 Å) and two longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. All Ta–Ni bond lengths are 2.84 Å. Ni is bonded to nine Ta and three equivalent Ni atoms to form distorted NiTa9Ni3 cuboctahedra that share corners with nine equivalent TaTa6Ni6 cuboctahedra, corners with nine equivalent NiTa9Ni3 cuboctahedra, edges with six equivalent NiTa9Ni3 cuboctahedra, edges with twelve TaTa8Ni4 cuboctahedra, faces with five equivalent NiTa9Ni3 cuboctahedra, and faces with fifteen TaTa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.83 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: 1680873
• Report Number(s): mp-1101992
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Ta
Ta2Ni
crystal structure