Materials Data on MgBIr by Materials Project

Abstract

MgIrB crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six equivalent Ir and four equivalent B atoms. There are four shorter (2.69 Å) and two longer (2.74 Å) Mg–Ir bond lengths. All Mg–B bond lengths are 2.47 Å. In the second Mg site, Mg is bonded to four equivalent Ir and four equivalent B atoms to form a mixture of distorted edge and corner-sharing MgB4Ir4 hexagonal bipyramids. All Mg–Ir bond lengths are 2.89 Å. All Mg–B bond lengths are 2.82 Å. Ir is bonded in a 9-coordinate geometry to five Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to four Mg, four equivalent Ir, and one B atom. The B–B bond length is 1.88 Å.