Materials Data on YbZnCuSi2 by Materials Project

Abstract

YbCuZnSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with eight equivalent CuSi4 tetrahedra, corners with eight equivalent ZnSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with four equivalent CuSi4 tetrahedra, edges with four equivalent ZnSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.10 Å. Cu3+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent ZnSi4 tetrahedra. All Cu–Si bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent Si4- atoms to form ZnSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent ZnSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Zn–Si bond lengths are 2.45 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Cu3+, two equivalent Zn2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.