Materials Data on U4As6Ru7 by Materials Project

Abstract

U4Ru7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Ru and six equivalent As atoms to form UAs6Ru6 cuboctahedra that share corners with twelve equivalent UAs6Ru6 cuboctahedra, corners with twelve equivalent RuU4As4 cuboctahedra, edges with six equivalent RuU4As4 cuboctahedra, faces with six equivalent UAs6Ru6 cuboctahedra, and faces with two equivalent RuAs6 octahedra. All U–Ru bond lengths are 2.95 Å. All U–As bond lengths are 2.99 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent As atoms to form RuAs6 octahedra that share corners with twenty-four equivalent RuU4As4 cuboctahedra and faces with eight equivalent UAs6Ru6 cuboctahedra. All Ru–As bond lengths are 2.58 Å. In the second Ru site, Ru is bonded to four equivalent U and four equivalent As atoms to form distorted RuU4As4 cuboctahedra that share corners with eight equivalent UAs6Ru6 cuboctahedra, corners with twelve equivalent RuU4As4 cuboctahedra, corners with four equivalent RuAs6 octahedra, edges with two equivalent RuU4As4 cuboctahedra, edges with four equivalent UAs6Ru6 cuboctahedra, and faces with four equivalent RuU4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–As bond lengths are 2.63 Å. As is bonded in a 9-coordinate geometry to four equivalent U and five Ru atoms.