Materials Data on Sc2TiB2Ir5 by Materials Project

Abstract

Sc2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.81–2.98 Å. There are one shorter (2.69 Å) and two longer (2.83 Å) Sc–B bond lengths. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.66 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ti, and two equivalent B atoms. Both Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.