Materials Data on Mg2FeB2Ir5 by Materials Project

Abstract

Mg2FeIr5B2 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 one B atom. There are a spread of Mg–Ir bond distances ranging from 2.77–2.94 Å. The Mg–B bond length is 2.65 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Fe–Ir bond lengths are 2.58 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 Fe, and two equivalent B atoms. Both Ir–B bond lengths are 2.17 Å. B is bonded in a 7-coordinate geometry to one Mg and six Ir atoms.