Materials Data on Er2Ni7 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1672547· OSTI ID:1672547

Er2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.80–3.08 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. In the fifth Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Er and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiEr4Ni8 cuboctahedra. Both Ni–Er bond lengths are 3.06 Å. There are four shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Er and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiEr4Ni8 cuboctahedra. Both Ni–Er bond lengths are 3.06 Å. There are four shorter (2.44 Å) and two longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Er and six equivalent Ni atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5Ni7 cuboctahedra, edges with six equivalent NiEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six Ni atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiEr4Ni8 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Er and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiEr5Ni7 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four Er and eight Ni atoms to form NiEr4Ni8 cuboctahedra that share corners with sixteen NiEr5Ni7 cuboctahedra, edges with ten NiEr4Ni8 cuboctahedra, and faces with ten NiEr4Ni8 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: 1672547
• Report Number(s): mp-1188219
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Ni
Er2Ni7
crystal structure