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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd3Th by Materials Project

ThNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Nd atoms to form ThNd12 cuboctahedra that share corners with four equivalent ThNd12 cuboctahedra, corners with eight equivalent NdNd8Th4 cuboctahedra, edges with eight equivalent ThNd12 cuboctahedra, edges with sixteen equivalent NdNd8Th4 cuboctahedra, faces with four equivalent ThNd12 cuboctahedra, and faces with fourteen NdNd8Th4 cuboctahedra. There are four shorter (3.64 Å) and eight longer (3.66 Å) Th–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Th and eight Nd atoms to form NdNd8Th4 cuboctahedra that share corners with twelve equivalent NdNd8Th4 cuboctahedra, edges with eight equivalent ThNd12 cuboctahedra, edges with sixteen NdNd8Th4 cuboctahedra, faces with four equivalent ThNd12 cuboctahedra, and faces with fourteen NdNd8Th4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.66 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Th and eight equivalent Nd atoms to form NdNd8Th4 cuboctahedra that share corners with four equivalent NdNd8Th4 cuboctahedra, corners with eight equivalent ThNd12 cuboctahedra, edges with twenty-four NdNd8Th4 cuboctahedra, faces with six equivalent ThNd12 cuboctahedra, and faces with twelve NdNd8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTh by Materials Project

ThNd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Nd atoms to form ThNd6Th6 cuboctahedra that share corners with twelve ThNd6Th6 cuboctahedra, edges with twelve ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent ThNd6Th6 cuboctahedra, and faces with twelve NdNd6Th6 cuboctahedra. All Th–Th bond lengths are 3.59 Å. All Th–Nd bond lengths are 3.63 Å. In the second Th site, Th is bonded to ten equivalent Th and six Nd atoms to form ThNd6Th10 cuboctahedra that share corners with ten NdNd6Th6 cuboctahedra, corners with twelve ThNd6Th6 cuboctahedra, edges with eight NdNd6Th6 cuboctahedra, edges with sixteen ThNd6Th6 cuboctahedra, faces with sixteen equivalent ThNd6Th10 cuboctahedra, and faces with eighteen NdNd6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.59–7.18 Å. All Th–Nd bond lengths are 3.63 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six equivalent Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with twelve NdNd6Th6 cuboctahedra, edges with twelve equivalent ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with twelve equivalent ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å. In the second Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Th bond lengths are 3.63 Å. All Nd–Nd bond lengths are 3.59 Å. In the third Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗