Materials Data on CeSiPt2 by Materials Project

Abstract

CePt2Si crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Pt and four equivalent Si4- atoms to form CeSi4Pt4 hexagonal bipyramids that share corners with eight equivalent PtSi4 tetrahedra, edges with four equivalent CeSi4Pt4 hexagonal bipyramids, edges with four equivalent PtSi4 tetrahedra, and faces with four equivalent CeSi4Pt4 hexagonal bipyramids. All Ce–Pt bond lengths are 3.03 Å. All Ce–Si bond lengths are 3.20 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 1-coordinate geometry to four equivalent Ce4+, two equivalent Pt, and one Si4- atom. Both Pt–Pt bond lengths are 2.76 Å. The Pt–Si bond length is 2.37 Å. In the second Pt site, Pt is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent CeSi4Pt4 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent CeSi4Pt4 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Pt–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+ and five Pt atoms.