Materials Data on CeSiIr2 by Materials Project

Abstract

CeIr2Si crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the second Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the third Ir site, Ir is bonded in a 1-coordinate geometry to six equivalent Ce, two equivalent Ir, and one Si atom. Both Ir–Ir bond lengths are 2.60 Å. The Ir–Si bond length is 2.39 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms.