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DOE OSTI2020

Materials Data on Nd3Er by Materials Project

ErNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.64–3.71 Å. In the second Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are two shorter (3.65 Å) and two longer (3.69 Å) Nd–Nd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdEr3 by Materials Project

Er3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with twelve equivalent ErNd4Er8 cuboctahedra, edges with eight equivalent NdEr12 cuboctahedra, edges with sixteen equivalent ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with fourteen equivalent ErNd4Er8 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Nd bond lengths are 3.55 Å. Nd is bonded to twelve equivalent Er atoms to form NdEr12 cuboctahedra that share corners with twelve equivalent NdEr12 cuboctahedra, edges with twenty-four equivalent ErNd4Er8 cuboctahedra, faces with six equivalent NdEr12 cuboctahedra, and faces with twelve equivalent ErNd4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdEr3 by Materials Project

Er3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with four equivalent NdEr12 cuboctahedra, corners with fourteen ErNd4Er8 cuboctahedra, edges with six equivalent NdEr12 cuboctahedra, edges with twelve ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with sixteen ErNd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.52–3.67 Å. There are two shorter (3.55 Å) and two longer (3.62 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with four equivalent NdEr12 cuboctahedra, corners with fourteen ErNd4Er8 cuboctahedra, edges with six equivalent NdEr12 cuboctahedra, edges with twelve ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with sixteen ErNd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.52–3.67 Å. There are two shorter (3.55 Å) and two longer (3.62 Å) Er–Nd bond lengths. Nd is bonded to twelve Er atoms to form NdEr12 cuboctahedra that share corners with six equivalent NdEr12 cuboctahedra, corners with twelve ErNd4Er8 cuboctahedra, edges with eighteen ErNd4Er8 cuboctahedra, faces with eight equivalent NdEr12 cuboctahedra, and faces with twelve ErNd4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗