Materials Data on Mg2TiB2Ir5 by Materials Project

Abstract

Mg2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–2.98 Å. There are one shorter (2.70 Å) and two longer (2.90 Å) Mg–B bond lengths. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.62 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Ti, and two equivalent B atoms. Both Ir–B bond lengths are 2.19 Å. B is bonded in a 7-coordinate geometry to three equivalent Mg and six Ir atoms.