Materials Data on Mg2B2AsIr5 by Materials Project

Abstract

Mg2Ir5B2As crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.99 Å. There are a spread of Mg–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.69 Å) and two longer (2.88 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.99 Å. There are a spread of Mg–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.69 Å) and two longer (2.88 Å) Mg–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 Mg and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to four Mg, two equivalent B, and two equivalent As atoms. Both Ir–B bond lengths are 2.18 Å. Both Ir–As bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.18 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.24 Å. As is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.