Materials Data on KTh3 by Materials Project

Abstract

KTh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Th atoms to form KTh12 cuboctahedra that share corners with six equivalent KTh12 cuboctahedra, corners with twelve equivalent ThK4Th8 cuboctahedra, edges with eighteen equivalent ThK4Th8 cuboctahedra, faces with eight equivalent KTh12 cuboctahedra, and faces with twelve equivalent ThK4Th8 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.77 Å) K–Th bond lengths. Th is bonded to four equivalent K and eight equivalent Th atoms to form distorted ThK4Th8 cuboctahedra that share corners with four equivalent KTh12 cuboctahedra, corners with fourteen equivalent ThK4Th8 cuboctahedra, edges with six equivalent KTh12 cuboctahedra, edges with twelve equivalent ThK4Th8 cuboctahedra, faces with four equivalent KTh12 cuboctahedra, and faces with sixteen equivalent ThK4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.47–3.95 Å.