Materials Data on Sc2SiB2Ir5 by Materials Project

Abstract

Sc2Ir5B2Si crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.78–2.95 Å. There are one shorter (2.63 Å) and two longer (2.80 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent B, and two equivalent Si atoms. Both Ir–B bond lengths are 2.24 Å. Both Ir–Si bond lengths are 2.59 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.