Materials Data on UReSi2Ru by Materials Project

Abstract

UReRuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with eight equivalent ReSi4 tetrahedra, corners with eight equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with four equivalent ReSi4 tetrahedra, edges with four equivalent RuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.18 Å. Re3+ is bonded to four equivalent Si4- atoms to form ReSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent ReSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent RuSi4 tetrahedra. All Re–Si bond lengths are 2.41 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent ReSi4 tetrahedra. All Ru–Si bond lengths are 2.41 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent U3+, two equivalent Re3+, two equivalent Ru2+, and one Si4- atom. The Si–Si bond length is 2.38 Å.