Materials Data on Th(CuSi)2 by Materials Project

Abstract

Th(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.14 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.