Materials Data on Pr(SiAg)2 by Materials Project

Abstract

PrAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.24 Å. Ag2+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.62 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Ag2+, and one Si4- atom. The Si–Si bond length is 2.34 Å.