Materials Data on ThZr3 by Materials Project

Abstract

ThZr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Zr atoms to form ThZr12 cuboctahedra that share corners with six equivalent ThZr12 cuboctahedra, corners with twelve ZrTh4Zr8 cuboctahedra, edges with eighteen ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThZr12 cuboctahedra, and faces with twelve ZrTh4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen equivalent ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.13–3.52 Å. In the second Zr site, Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra.