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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Nd2Ni7 by Materials Project

Nd2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.18 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.30 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Nd and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to four Nd and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the sixth Ni site, Ni is bonded to five Nd and seven Ni atoms to form distorted NiNd5Ni7 cuboctahedra that share corners with seventeen NiNd6Ni6 cuboctahedra, edges with eight NiNd4Ni8 cuboctahedra, and faces with fourteen NiNd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nd2Ni7 by Materials Project

Nd2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.88–3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–3.30 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form NiNd4Ni8 cuboctahedra that share corners with sixteen NiNd5Ni7 cuboctahedra, edges with ten NiNd5Ni7 cuboctahedra, and faces with ten NiNd4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.52 Å. In the fourth Ni site, Ni is bonded to five Nd and seven Ni atoms to form distorted NiNd5Ni7 cuboctahedra that share corners with seventeen NiNd6Ni6 cuboctahedra, edges with eight NiNd4Ni8 cuboctahedra, and faces with fourteen NiNd6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.52 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms.

36 MATERIALS SCIENCE↗