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DOE OSTI2020

Materials Data on K3Sm by Materials Project

K3Sm 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 Sm atoms to form distorted KK8Sm4 cuboctahedra that share corners with four equivalent SmK12 cuboctahedra, corners with fourteen equivalent KK8Sm4 cuboctahedra, edges with six equivalent SmK12 cuboctahedra, edges with twelve equivalent KK8Sm4 cuboctahedra, faces with four equivalent SmK12 cuboctahedra, and faces with sixteen equivalent KK8Sm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.20–4.45 Å. There are two shorter (4.32 Å) and two longer (4.33 Å) K–Sm bond lengths. Sm is bonded to twelve equivalent K atoms to form SmK12 cuboctahedra that share corners with six equivalent SmK12 cuboctahedra, corners with twelve equivalent KK8Sm4 cuboctahedra, edges with eighteen equivalent KK8Sm4 cuboctahedra, faces with eight equivalent SmK12 cuboctahedra, and faces with twelve equivalent KK8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KSm3 by Materials Project

KSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Sm atoms to form KSm12 cuboctahedra that share corners with four equivalent KSm12 cuboctahedra, corners with eight equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen equivalent SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and eight longer (3.80 Å) K–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent K and eight Sm atoms to form SmK4Sm8 cuboctahedra that share corners with twelve equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and four longer (3.80 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent K and eight equivalent Sm atoms to form distorted SmK4Sm8 cuboctahedra that share corners with four equivalent SmK4Sm8 cuboctahedra, corners with eight equivalent KSm12 cuboctahedra, edges with twenty-four SmK4Sm8 cuboctahedra, faces with six equivalent KSm12 cuboctahedra, and faces with twelve SmK4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗