Materials Data on Dy(SiIr)2 by Materials Project

Abstract

DyIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.14 Å) and four longer (3.25 Å) Dy–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Dy–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Dy and four equivalent Si atoms to form distorted IrDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Ir4 tetrahedra, edges with two equivalent SiDy4Ir4 tetrahedra, edges with four equivalent IrDy4Si4 tetrahedra, and faces with four equivalent IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Ir atoms to form distorted SiDy4Ir4 tetrahedra that share corners with twelve equivalent IrDy4Si4 tetrahedra, edges with two equivalent IrDy4Si4 tetrahedra, edges with four equivalent SiDy4Ir4 tetrahedra, and faces with four equivalent SiDy4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.