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DOE OSTI2020

Materials Data on Mg(IO3)2 by Materials Project

Mg(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO3)2 by Materials Project

Mg(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form distorted corner-sharing MgO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.88–2.70 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.64 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.46 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗