Materials Data on MgH8(IO5)2 by Materials Project

Abstract

MgH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.