Materials Data on Y2Ni7 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1276570· OSTI ID:1276570

Y2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.27 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.82–3.11 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.27 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.27 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.27 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to four Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiY4Ni8 cuboctahedra, and faces with ten NiY5Ni7 cuboctahedra. Both Ni–Y bond lengths are 3.07 Å. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded to five Y and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.51 Å. In the fifth Ni site, Ni is bonded to four Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiY5Ni7 cuboctahedra, and faces with ten NiY5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. In the sixth Ni site, Ni is bonded to four Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiY4Ni8 cuboctahedra, and faces with ten NiY5Ni7 cuboctahedra. Both Ni–Y bond lengths are 3.07 Å. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the seventh Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. In the eighth Ni site, Ni is bonded to four Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiY4Ni8 cuboctahedra, and faces with ten NiY5Ni7 cuboctahedra. In the ninth Ni site, Ni is bonded to four Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiY5Ni7 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.47 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: 1276570
• Report Number(s): mp-574339
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Y
Y2Ni7
crystal structure