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DOE OSTI2020

Materials Data on Bi(IO3)3 by Materials Project

Bi(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Bi(IO3)3 sheet oriented in the (-1, 0, 2) direction. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three 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 Er(IO3)3 by Materials Project

Er(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Er(IO3)3 sheet oriented in the (-1, 0, 2) direction. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ 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 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(IO3)3 by Materials Project

Lu(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Lu(IO3)3 sheet oriented in the (-1, 0, 2) direction. Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.36 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three 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 5-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)3 by Materials Project

La(IO3)3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one La(IO3)3 sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one O2-, and two I5+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.54 Å) and one longer (2.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.21 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.15 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a distorted water-like geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(IO3)3 by Materials Project

In(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three In(IO3)3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.20 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(IO3)3 by Materials Project

Sc(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Sc(IO3)3 sheets oriented in the (0, 0, 1) direction. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Sc–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(IO3)3 by Materials Project

Tl(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Tl(IO3)3 sheets oriented in the (0, 0, 1) direction. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.29 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(IO3)3 by Materials Project

Al(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ 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 1.80 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(IO3)3 by Materials Project

Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.76 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 (2.76 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.88 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ 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 Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and one I5+ atom. The O–I bond length is 1.86 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 1.87–2.74 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 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 three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(IO3)3 by Materials Project

Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ 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 Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ 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 one Gd3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.81 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three 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 Ga(IO3)3 by Materials Project

Ga(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.01 Å) Ga–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(IO3)3 by Materials Project

In(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ 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 In3+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(IO3)3 by Materials Project

Sm(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to three 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 Nd(IO3)3 by Materials Project

Nd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.83 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth 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 1.87–2.77 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six 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 Yb(IO3)3 by Materials Project

Yb(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.47 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 (2.65 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.81 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.89 Å) and one longer (2.35 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded to six O2- atoms to form distorted edge-sharing IO6 octahedra. 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 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)3 by Materials Project

La(IO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.86 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. There are nine inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-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 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the ninth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH2(IO3)3 by Materials Project

KH2(IO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.94 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.56 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.68 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.50 Å) O–I bond lengths. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.92 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.94 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. There are six 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 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(IO3)3 by Materials Project

Ce(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.89 Å. There are nine inequivalent O2- sites. In the first 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 1.87–2.77 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.84 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.86 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗