DOE OSTI2020
Nd(SmSb)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six Sb3- atoms to form distorted SmSb6 octahedra that share corners with three equivalent NdSb6 octahedra, corners with twelve SmSb6 octahedra, edges with six SmSb6 octahedra, faces with two SmSb6 octahedra, and faces with three equivalent NdSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Sm–Sb bond distances ranging from 3.13–3.40 Å. In the second Sm2+ site, Sm2+ is bonded to six Sb3- atoms to form distorted SmSb6 octahedra that share corners with five equivalent NdSb6 octahedra, corners with ten SmSb6 octahedra, edges with two equivalent NdSb6 octahedra, edges with four SmSb6 octahedra, a faceface with one NdSb6 octahedra, and faces with four SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Sm–Sb bond distances ranging from 3.13–3.39 Å. In the third Sm2+ site, Sm2+ is bonded to six Sb3- atoms to form distorted SmSb6 octahedra that share corners with five equivalent NdSb6 octahedra, corners with ten SmSb6 octahedra, edges with two equivalent NdSb6 octahedra, edges with four SmSb6 octahedra, a faceface with one NdSb6 octahedra, and faces with four SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Sm–Sb bond distances ranging from 3.13–3.39 Å. Nd3+ is bonded to six Sb3- atoms to form distorted NdSb6 octahedra that share corners with two equivalent NdSb6 octahedra, corners with thirteen SmSb6 octahedra, edges with two equivalent NdSb6 octahedra, edges with four SmSb6 octahedra, and faces with five SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of Nd–Sb bond distances ranging from 3.15–3.41 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Sm2+ and two equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd2Sm6 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Sm2+ and two equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd2Sm6 hexagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Sm2+ and two equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd2Sm6 hexagonal bipyramids.