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Materials Data on CaNd3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1316526· OSTI ID:1316526
CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Nd atoms to form CaNd12 cuboctahedra that share corners with six equivalent CaNd12 cuboctahedra, corners with twelve NdCa4Nd8 cuboctahedra, edges with eighteen NdCa4Nd8 cuboctahedra, faces with eight equivalent CaNd12 cuboctahedra, and faces with twelve NdCa4Nd8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Ca–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ca and eight Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra. There are six shorter (3.68 Å) and two longer (3.80 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ca and eight equivalent Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve equivalent NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 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:
1316526
Report Number(s):
mp-983582
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ca-Nd
CaNd3
crystal structure