Materials Data on NdAlNi4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683601· OSTI ID:1683601

NdNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Ni bond lengths. All Nd–Al bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nd, six equivalent Ni, and three equivalent Al atoms to form NiNd3Al3Ni6 cuboctahedra that share corners with nine equivalent AlNd3Ni9 cuboctahedra, corners with twelve equivalent NiNd4Al2Ni6 cuboctahedra, edges with six equivalent NiNd3Al3Ni6 cuboctahedra, faces with three equivalent AlNd3Ni9 cuboctahedra, and faces with twenty NiNd3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Al bond lengths are 2.97 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Al atoms to form distorted NiNd4Al2Ni6 cuboctahedra that share corners with four equivalent AlNd3Ni9 cuboctahedra, corners with twenty NiNd3Al3Ni6 cuboctahedra, edges with ten equivalent NiNd4Al2Ni6 cuboctahedra, faces with six equivalent AlNd3Ni9 cuboctahedra, and faces with sixteen NiNd3Al3Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.45 Å. Al is bonded to three equivalent Nd and nine Ni atoms to form distorted AlNd3Ni9 cuboctahedra that share corners with twenty-one NiNd3Al3Ni6 cuboctahedra, edges with six equivalent AlNd3Ni9 cuboctahedra, faces with two equivalent AlNd3Ni9 cuboctahedra, and faces with twenty-one NiNd3Al3Ni6 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: 1683601
• Report Number(s): mp-1220221
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Nd-Ni
NdAlNi4
crystal structure