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DOE OSTI2020

Materials Data on Ho(IO3)3 by Materials Project

Ho(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.67 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.67 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are three 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 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIO by Materials Project

HoOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HoOI sheets oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.25 Å) and three longer (2.32 Å) Ho–O bond lengths. All Ho–I bond lengths are 3.14 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIO by Materials Project

HoOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one HoOI sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ho–O bond lengths are 2.25 Å. All Ho–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(IO3)3 by Materials Project

Ho(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.93 Å) and one longer (2.45 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.80 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.90 Å. 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 4-coordinate geometry to four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIO9 by Materials Project

(HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one HoO8I framework. In the HoO8I framework, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one IO6 octahedra, edges with two equivalent IO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ho–O bond distances ranging from 2.28–2.60 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.28 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.33 Å. In the sixth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ho and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and edges with two equivalent HoO7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗