Materials Data on MgBi2(IO)8 by Materials Project

Abstract

Mg(O4I)2(Bi)2(I)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; twelve hydriodic acid molecules; and two Mg(O4I)2 clusters. In each Mg(O4I)2 cluster, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one I+0.50+ atom. The O–O bond length is 1.39 Å. The O–I bond length is 2.11 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one I+0.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one O2- atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.