Materials Data on Sr3Th by Materials Project

Abstract

Sr3Th is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Th atoms to form distorted SrSr8Th4 cuboctahedra that share corners with twelve equivalent SrSr8Th4 cuboctahedra, edges with eight equivalent ThSr12 cuboctahedra, edges with sixteen SrSr8Th4 cuboctahedra, faces with four equivalent ThSr12 cuboctahedra, and faces with fourteen SrSr8Th4 cuboctahedra. There are four shorter (4.00 Å) and four longer (4.07 Å) Sr–Sr bond lengths. All Sr–Th bond lengths are 4.00 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Th atoms to form SrSr8Th4 cuboctahedra that share corners with four equivalent SrSr8Th4 cuboctahedra, corners with eight equivalent ThSr12 cuboctahedra, edges with twenty-four SrSr8Th4 cuboctahedra, faces with six equivalent ThSr12 cuboctahedra, and faces with twelve SrSr8Th4 cuboctahedra. All Sr–Th bond lengths are 4.07 Å. Th is bonded to twelve Sr atoms to form ThSr12 cuboctahedra that share corners with four equivalent ThSr12 cuboctahedra, corners with eight equivalent SrSr8Th4 cuboctahedra, edges with eight equivalent ThSr12 cuboctahedra, edges with sixteen equivalent SrSr8Th4 cuboctahedra, faces with four equivalent ThSr12 cuboctahedra, and faces with fourteen SrSr8Th4 cuboctahedra.