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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn(IO3)2 by Materials Project

Mn(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mn(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO2)2 by Materials Project

Mn(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mn(O2I)2 ribbons oriented in the (1, 0, 1) direction. Mn4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.03 Å. I2+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO2)2 by Materials Project

Mn(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mn(O2I)2 ribbons oriented in the (1, 0, 1) direction. Mn4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 1.99 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.00 Å. I2+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗