Materials Data on ThZr2 by Materials Project

Abstract

ThZr2 is alpha La-derived structured and crystallizes in the trigonal P-3m1 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 six equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with eighteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. All Th–Th bond lengths are 3.36 Å. All Th–Zr bond lengths are 3.32 Å. Zr is bonded to three equivalent Th and nine equivalent Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with three equivalent ThTh6Zr6 cuboctahedra, corners with nine equivalent ZrTh3Zr9 cuboctahedra, edges with nine equivalent ThTh6Zr6 cuboctahedra, edges with fifteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. There are three shorter (3.22 Å) and six longer (3.36 Å) Zr–Zr bond lengths.