Materials Data on ThCo2Ni3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1673055· OSTI ID:1673055

ThCo2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Co and ten Ni atoms. All Th–Co bond lengths are 3.20 Å. There are a spread of Th–Ni bond distances ranging from 2.83–3.14 Å. Co is bonded to four equivalent Th, two equivalent Co, and six Ni atoms to form CoTh4Co2Ni6 cuboctahedra that share corners with four equivalent NiTh4Co4Ni4 cuboctahedra, corners with twelve equivalent CoTh4Co2Ni6 cuboctahedra, edges with four equivalent NiTh4Co4Ni4 cuboctahedra, edges with six equivalent CoTh4Co2Ni6 cuboctahedra, faces with four equivalent NiTh4Co4Ni4 cuboctahedra, and faces with six equivalent CoTh4Co2Ni6 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Co, and four equivalent Ni atoms to form NiTh4Co4Ni4 cuboctahedra that share corners with eight equivalent CoTh4Co2Ni6 cuboctahedra, corners with eight equivalent NiTh4Co4Ni4 cuboctahedra, edges with two equivalent NiTh4Co4Ni4 cuboctahedra, edges with eight equivalent CoTh4Co2Ni6 cuboctahedra, faces with two equivalent NiTh4Co4Ni4 cuboctahedra, and faces with eight equivalent CoTh4Co2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Co, and two equivalent Ni atoms.

• 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: 1673055
• Report Number(s): mp-1217356
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ni-Th
ThCo2Ni3
crystal structure