Materials Data on Mg4B3Ir2 by Materials Project

Abstract

Mg4Ir2B3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Ir and four B atoms. There are a spread of Mg–Ir bond distances ranging from 2.73–2.98 Å. There are a spread of Mg–B bond distances ranging from 2.47–2.88 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three B atoms. There are a spread of Mg–B bond distances ranging from 2.37–2.49 Å. Ir is bonded in a 3-coordinate geometry to four equivalent Mg and three B atoms. There are a spread of Ir–B bond distances ranging from 2.00–2.17 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Mg, two equivalent Ir, and one B atom. The B–B bond length is 1.69 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg, two equivalent Ir, and one B atom. In the third B site, B is bonded in a square co-planar geometry to two equivalent Mg and two equivalent Ir atoms.