Materials Data on MgIO12 by Materials Project

MgO12I crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one MgO12I ribbon oriented in the (0, 0, 1) direction. Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one IO6 octahedra and an edgeedge with one IO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mg–O bond distances ranging from 1.94–2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.95 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one MgO5 trigonal bipyramid and an edgeedge with one MgO5 trigonal bipyramid.