Materials Data on NdSc3 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1315196· OSTI ID:1315196

NdSc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve Sc atoms to form NdSc12 cuboctahedra that share corners with six equivalent NdSc12 cuboctahedra, corners with twelve ScNd4Sc8 cuboctahedra, edges with eighteen ScNd4Sc8 cuboctahedra, faces with eight equivalent NdSc12 cuboctahedra, and faces with twelve ScNd4Sc8 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.42 Å) Nd–Sc bond lengths. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Nd and eight Sc atoms to form distorted ScNd4Sc8 cuboctahedra that share corners with four equivalent NdSc12 cuboctahedra, corners with fourteen ScNd4Sc8 cuboctahedra, edges with six equivalent NdSc12 cuboctahedra, edges with twelve ScNd4Sc8 cuboctahedra, faces with four equivalent NdSc12 cuboctahedra, and faces with sixteen ScNd4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.31–3.51 Å. In the second Sc site, Sc is bonded to four equivalent Nd and eight Sc atoms to form distorted ScNd4Sc8 cuboctahedra that share corners with four equivalent NdSc12 cuboctahedra, corners with fourteen ScNd4Sc8 cuboctahedra, edges with six equivalent NdSc12 cuboctahedra, edges with twelve ScNd4Sc8 cuboctahedra, faces with four equivalent NdSc12 cuboctahedra, and faces with sixteen ScNd4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.31–3.51 Å. In the third Sc site, Sc is bonded to four equivalent Nd and eight Sc atoms to form distorted ScNd4Sc8 cuboctahedra that share corners with four equivalent NdSc12 cuboctahedra, corners with fourteen ScNd4Sc8 cuboctahedra, edges with six equivalent NdSc12 cuboctahedra, edges with twelve ScNd4Sc8 cuboctahedra, faces with four equivalent NdSc12 cuboctahedra, and faces with sixteen ScNd4Sc8 cuboctahedra. Both Sc–Sc bond lengths are 3.31 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: 1315196
• Report Number(s): mp-976356
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Sc
NdSc3
crystal structure