Materials Data on MnBi2(IO)8 by Materials Project

Abstract

Mn(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 molecules, twelve hydriodic acid molecules, and two Mn(O4I)2 clusters. In each Mn(O4I)2 cluster, Mn4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.46 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 1.40 Å. The O–I bond length is 2.08 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one O2- atom. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.