Materials Data on Y4Si5Ir9 by Materials Project

Abstract

Y4Ir9Si5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.07 Å) and six longer (3.10 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Ir, and six Si atoms. The Y–Y bond length is 3.46 Å. There are six shorter (3.27 Å) and six longer (3.40 Å) Y–Ir bond lengths. All Y–Si bond lengths are 3.21 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to five Y and three Si atoms. There are two shorter (2.42 Å) and one longer (2.56 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ir–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms.