Materials Data on Mg10B16Ir19 by Materials Project

Abstract

Mg10Ir19B16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ir and three equivalent B atoms. All Mg–Ir bond lengths are 2.83 Å. All Mg–B bond lengths are 2.69 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a tetrahedral geometry to four equivalent B atoms. All Ir–B bond lengths are 2.06 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to one Mg and four B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.18 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. All Ir–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two Mg and five Ir atoms. In the second B site, B is bonded in a 4-coordinate geometry to four Ir atoms.