Materials Data on Y2(CuNi)5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1752220· OSTI ID:1752220

Y2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Y–Ni bond lengths. There are two shorter (2.85 Å) and four longer (2.89 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Cu bond distances ranging from 2.87–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form NiY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with ten NiY4Cu5Ni3 cuboctahedra, and faces with ten NiY4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four Y, three Ni, and five Cu atoms to form NiY4Cu5Ni3 cuboctahedra that share corners with two equivalent CuY4Cu4Ni4 cuboctahedra, corners with fourteen NiY4Cu4Ni4 cuboctahedra, edges with two equivalent CuY4Cu4Ni4 cuboctahedra, edges with eight NiY4Cu4Ni4 cuboctahedra, faces with two equivalent CuY4Cu4Ni4 cuboctahedra, and faces with eight NiY4Cu4Ni4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.51 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.44–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Y, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Y and six Ni atoms. In the third Cu site, Cu is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form CuY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with two equivalent CuY4Cu4Ni4 cuboctahedra, edges with eight equivalent NiY4Cu5Ni3 cuboctahedra, faces with two equivalent CuY4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiY4Cu5Ni3 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: 1752220
• Report Number(s): mp-1216156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ni-Y
Y2(CuNi)5
crystal structure