Materials Data on SrTh3 by Materials Project

Abstract

SrTh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Th atoms to form SrTh12 cuboctahedra that share corners with six equivalent SrTh12 cuboctahedra, corners with twelve equivalent ThSr4Th8 cuboctahedra, edges with eighteen ThSr4Th8 cuboctahedra, faces with eight equivalent SrTh12 cuboctahedra, and faces with twelve ThSr4Th8 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.71 Å) Sr–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Sr and eight equivalent Th atoms to form distorted ThSr4Th8 cuboctahedra that share corners with four equivalent SrTh12 cuboctahedra, corners with fourteen ThSr4Th8 cuboctahedra, edges with six equivalent SrTh12 cuboctahedra, edges with twelve equivalent ThSr4Th8 cuboctahedra, faces with four equivalent SrTh12 cuboctahedra, and faces with sixteen ThSr4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.56–3.82 Å. In the second Th site, Th is bonded to four equivalent Sr and eight Th atoms to form distorted ThSr4Th8 cuboctahedra that share corners with four equivalent SrTh12 cuboctahedra, corners with fourteen ThSr4Th8 cuboctahedra, edges with six equivalent SrTh12 cuboctahedra, edges with twelve ThSr4Th8 cuboctahedra, faces with four equivalent SrTh12 cuboctahedra, and faces with sixteen ThSr4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.56–3.82 Å.