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Materials Data on Pr(IO3)3 by Materials Project

Pr(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.87 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the third 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 fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh 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 1.87–2.78 Å. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ 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 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 Pu(IO3)4 by Materials Project

Pu(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Pu(O3I)4 ribbons oriented in the (0, 0, 1) direction. Pu4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ 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 Eu(IO3)3 by Materials Project

Eu(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ 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 120 degrees geometry to one Eu3+ 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 120 degrees geometry to one Eu3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.89 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.83 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 (2.81 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.43 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ 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 three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(IO3)4 by Materials Project

Ce(IO3)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Ce(IO3)4 ribbons oriented in the (0, 0, 1) direction. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.41 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms. The I–O bond length is 1.81 Å.

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↗
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Materials Data on Np(IO3)4 by Materials Project

Np(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Np(O3I)4 ribbons oriented in the (0, 0, 1) direction. Np4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) Np–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Np4+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Np4+ and one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge(IO3)6 by Materials Project

K2Ge(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ 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 one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three 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↗
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 AgAu(IO3)4 by Materials Project

AuAg(O3I)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are one shorter (2.02 Å) and three longer (2.03 Å) Au–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Au3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.93 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Au3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.92 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.61 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 (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the ninth 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 (2.55 Å) O–I bond lengths. In the tenth 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 (2.51 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.81 Å. There are four 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 5-coordinate geometry to five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(IO3)3 by Materials Project

Dy(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.60 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 2-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ 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 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ 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 Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ 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 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 Cs2In(IO3)6 by Materials Project

Cs2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.32 Å. In is bonded in an octahedral geometry to six O atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) In–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
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 Mn3Sb5(IO3)3 by Materials Project

Mn3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are one shorter (2.90 Å) and one longer (3.04 Å) Mn–I bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.12–2.68 Å. The Mn–I bond length is 3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.09–2.45 Å. The Mn–I bond length is 3.08 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. The Sb–I bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the seventh O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and one Sb3+ atom.

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 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 Rb2In(IO3)6 by Materials Project

Rb2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.85 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi2(IO3)3 by Materials Project

RbLi2(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.22 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, 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 one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, 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 Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, two Li1+, 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 Rb1+, one Li1+, 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 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-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↗