Materials Data on ThZr3 by Materials Project

Abstract

ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Th–Th bond lengths are 3.31 Å. All Th–Zr bond lengths are 3.44 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent ThTh6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent ThTh6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Th and nine Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.