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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Nd by Materials Project

K3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Nd atoms to form distorted KK8Nd4 cuboctahedra that share corners with four equivalent NdK12 cuboctahedra, corners with fourteen equivalent KK8Nd4 cuboctahedra, edges with six equivalent NdK12 cuboctahedra, edges with twelve equivalent KK8Nd4 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with sixteen equivalent KK8Nd4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.22–4.44 Å. There are two shorter (4.33 Å) and two longer (4.34 Å) K–Nd bond lengths. Nd is bonded to twelve equivalent K atoms to form NdK12 cuboctahedra that share corners with six equivalent NdK12 cuboctahedra, corners with twelve equivalent KK8Nd4 cuboctahedra, edges with eighteen equivalent KK8Nd4 cuboctahedra, faces with eight equivalent NdK12 cuboctahedra, and faces with twelve equivalent KK8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd3 by Materials Project

KNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Nd atoms to form KNd12 cuboctahedra that share corners with four equivalent KNd12 cuboctahedra, corners with eight equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen equivalent NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.83 Å) K–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent K and eight Nd atoms to form NdK4Nd8 cuboctahedra that share corners with twelve equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent K and eight equivalent Nd atoms to form distorted NdK4Nd8 cuboctahedra that share corners with four equivalent NdK4Nd8 cuboctahedra, corners with eight equivalent KNd12 cuboctahedra, edges with twenty-four NdK4Nd8 cuboctahedra, faces with six equivalent KNd12 cuboctahedra, and faces with twelve NdK4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd by Materials Project

K3Nd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Nd atoms to form KK8Nd4 cuboctahedra that share corners with twelve equivalent KK8Nd4 cuboctahedra, edges with eight equivalent KK8Nd4 cuboctahedra, edges with eight equivalent NdK12 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with ten equivalent KK8Nd4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.44 Å) K–K bond lengths. All K–Nd bond lengths are 4.44 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Nd atoms. All K–Nd bond lengths are 4.11 Å. Nd is bonded to twelve K atoms to form NdK12 cuboctahedra that share corners with four equivalent NdK12 cuboctahedra, edges with eight equivalent NdK12 cuboctahedra, edges with sixteen equivalent KK8Nd4 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with eight equivalent KK8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗