Materials Data on Y4ZrNi25 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1694906· OSTI ID:1694906

Y4ZrNi25 crystallizes in the orthorhombic Cmmm 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 eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.15 Å. In the second 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 2.81–3.13 Å. Zr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.77–3.13 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Y, one Zr, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.81 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 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. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to one Y, two equivalent Zr, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.72 Å. In the sixth Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form NiZr4Ni8 cuboctahedra that share corners with sixteen NiY2Zr2Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the seventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiZr4Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the ninth Ni site, Ni is bonded to two equivalent Y, two equivalent Zr, and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY2Zr2Ni8 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eleventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 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: 1694906
• Report Number(s): mp-1216356
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Y-Zr
Y4ZrNi25
crystal structure