Materials Data on Y3Th by Materials Project

Abstract

ThY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Y atoms to form ThY12 cuboctahedra that share corners with four equivalent ThY12 cuboctahedra, corners with eight equivalent YY8Th4 cuboctahedra, edges with eight equivalent ThY12 cuboctahedra, edges with sixteen equivalent YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with fourteen YY8Th4 cuboctahedra. There are eight shorter (3.58 Å) and four longer (3.61 Å) Th–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Th and eight Y atoms to form YY8Th4 cuboctahedra that share corners with twelve equivalent YY8Th4 cuboctahedra, edges with eight equivalent ThY12 cuboctahedra, edges with sixteen YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with fourteen YY8Th4 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.61 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Th and eight equivalent Y atoms to form YY8Th4 cuboctahedra that share corners with four equivalent YY8Th4 cuboctahedra, corners with eight equivalent ThY12 cuboctahedra, edges with twenty-four YY8Th4 cuboctahedra, faces with six equivalent ThY12 cuboctahedra, and faces with twelve YY8Th4 cuboctahedra.