Materials Data on U(Zn10Ir)2 by Materials Project

Abstract

U(IrZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. All U–Zn bond lengths are 3.09 Å. Ir is bonded to twelve Zn atoms to form IrZn12 cuboctahedra that share corners with six equivalent IrZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ir cuboctahedra, and faces with six equivalent ZnUZn10Ir cuboctahedra. There are six shorter (2.53 Å) and six longer (2.83 Å) Ir–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ir and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ir, and ten Zn atoms to form distorted ZnUZn10Ir cuboctahedra that share corners with fifteen equivalent ZnUZn10Ir cuboctahedra, edges with two equivalent ZnUZn10Ir cuboctahedra, edges with three equivalent IrZn12 cuboctahedra, a faceface with one IrZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ir cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.94 Å.