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DOE OSTI2020

Materials Data on Ba4I6O by Materials Project

Ba4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ba–O bond length is 2.60 Å. There are a spread of Ba–I bond distances ranging from 3.51–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ba–O bond length is 2.58 Å. There are three shorter (3.66 Å) and three longer (3.72 Å) Ba–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(IO3)2 by Materials Project

Ba(IO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2I2O by Materials Project

Ba2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Ba–O bond lengths are 2.55 Å. There are a spread of Ba–I bond distances ranging from 3.64–3.81 Å. O2- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing OBa4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaI2O by Materials Project

BaOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a distorted bent 120 degrees geometry to two equivalent O and four equivalent I atoms. Both Ba–O bond lengths are 2.62 Å. There are a spread of Ba–I bond distances ranging from 3.57–3.70 Å. O is bonded in a trigonal planar geometry to two equivalent Ba and one I atom. The O–I bond length is 1.98 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one O atom. In the second I site, I is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIO5 by Materials Project

BaO5I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaO5I sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 7-coordinate geometry to eight O and one I atom. There are a spread of Ba–O bond distances ranging from 2.71–3.38 Å. The Ba–I bond length is 3.42 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Ba and two O atoms. I is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗