Materials Data on Nd3AlNi8 by Materials Project

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

DOI:https://doi.org/10.17188/1674096· OSTI ID:1674096

Nd3Ni8Al 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 nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.89 Å) and three longer (3.19 Å) Nd–Ni bond lengths. All Nd–Al bond lengths are 3.07 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.97 Å) and twelve longer (3.26 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd, six Ni, and one Al atom to form distorted NiNd5AlNi6 cuboctahedra that share corners with two equivalent AlNd6Ni6 cuboctahedra, corners with fifteen equivalent NiNd5AlNi6 cuboctahedra, edges with eight equivalent NiNd5AlNi6 cuboctahedra, faces with three equivalent AlNd6Ni6 cuboctahedra, and faces with eleven equivalent NiNd5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.60 Å. The Ni–Al bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. Al is bonded to six equivalent Nd and six equivalent Ni atoms to form AlNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5AlNi6 cuboctahedra, edges with six equivalent AlNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5AlNi6 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: 1674096
• Report Number(s): mp-1190723
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Nd-Ni
Nd3AlNi8
crystal structure