Materials Data on Nd(SmSb)3 by Materials Project

Abstract

Nd(SmSb)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent Sb3- atoms to form distorted SmSb6 octahedra that share corners with three equivalent NdSb6 octahedra, corners with twelve SmSb6 octahedra, edges with three equivalent SmSb6 octahedra, edges with three equivalent NdSb6 octahedra, a faceface with one NdSb6 octahedra, and faces with four SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are three shorter (3.14 Å) and three longer (3.39 Å) Sm–Sb bond lengths. In the second Sm2+ site, Sm2+ is bonded to six equivalent 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 18–49°. There are three shorter (3.13 Å) and three longer (3.40 Å) Sm–Sb bond lengths. In the third Sm2+ site, Sm2+ is bonded to six equivalent Sb3- atoms to form distorted SmSb6 octahedra that share corners with three equivalent NdSb6 octahedra, corners with twelve SmSb6 octahedra, edges with three equivalent SmSb6 octahedra, edges with three equivalent NdSb6 octahedra, a faceface with one NdSb6 octahedra, and faces with four SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are three shorter (3.14 Å) and three longer (3.39 Å) Sm–Sb bond lengths. Nd3+ is bonded to six equivalent Sb3- atoms to form distorted NdSb6 octahedra that share corners with six equivalent NdSb6 octahedra, corners with nine SmSb6 octahedra, edges with six SmSb6 octahedra, and faces with five SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.15 Å) and three longer (3.40 Å) Nd–Sb bond lengths. 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.