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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 Dy(IO3)3 by Materials Project

Dy(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Dy(O3I)3 sheet oriented in the (-1, 0, 2) direction. Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.83 Å. There are nine inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ 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 Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.87 Å. In the sixth 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 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.86 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 1.84 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 1.82 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 Rb2Zr(IO3)6 by Materials Project

Rb2Zr(O3I)6 crystallizes in the trigonal R-3 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 3.09–3.13 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ 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 Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one I5+ atom. The O–I bond length is 1.88 Å. I5+ is bonded in a 5-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 Y(IO3)3 by Materials Project

Y(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Y(O3I)3 sheet oriented in the (-1, 0, 2) direction. Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ 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 I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth 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 sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ 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 Y3+ 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 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 Y(IO3)3 by Materials Project

Y(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ 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 one Y3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 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 bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ 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 150 degrees geometry to one Y3+ 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 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- 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 GdH18(IO3)3 by Materials Project

Gd(H2O)9(I)3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.45–2.51 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(IO3)2 by Materials Project

Ce(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.09–2.64 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ce and one I atom. The O–I bond length is 1.90 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ce and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ce and two I atoms. There are one shorter (1.87 Å) and one longer (2.64 Å) O–I bond lengths. In the fifth O site, O is bonded in a water-like geometry to two equivalent Ce atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ce and two I atoms. There are one shorter (1.93 Å) and one longer (2.51 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 2-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(IO3)3 by Materials Project

Tl2(O3I)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tl2(O3I)3 ribbon oriented in the (-1, 1, 0) direction. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.77 Å. In the third Tl site, Tl is bonded in an octahedral geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.34 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar 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 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 Ni(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 Mn3Zn(IO3)8 by Materials Project

Mn3Zn(O3I)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.21 Å. In the second Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. In the third Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. There are eight inequivalent I+3.50+ sites. In the first I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the sixth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the eighth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar 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 Ag13As3(IO3)4 by Materials Project

Ag13As3(O3I)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.44 Å) and one longer (2.48 Å) Ag–O bond lengths. The Ag–I bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with four AsO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.68 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.51 Å. The Ag–I bond length is 2.74 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Ag–O bond lengths. There are one shorter (2.95 Å) and one longer (2.98 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.42 Å) Ag–O bond lengths. There are one shorter (2.86 Å) and one longer (3.57 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Ag–O bond lengths. Both Ag–I bond lengths are 2.83 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.77 Å. In the eighth Ag1+ site, Ag1+ is bonded in a distorted water-like geometry to two O2- and three I1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.08–3.28 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AgO4 trigonal pyramid. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one As5+, and one I1- atom. The O–I bond length is 3.63 Å. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one As5+ atom. In the eighth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to seven Ag1+ and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Sb5(IO3)3 by Materials Project

Fe3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. There are one shorter (2.87 Å) and one longer (3.06 Å) Fe–I bond lengths. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. The Fe–I bond length is 3.15 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.04–2.34 Å. The Fe–I bond length is 3.00 Å. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ 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 1.99–2.13 Å. The Sb–I bond length is 3.16 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.61 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.23 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.04 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 Fe3+ and two Sb+2.40+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two equivalent Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Fe3+ and one Sb+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH(IO3)2 by Materials Project

SrH(O3I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to one H and eight O atoms. The Sr–H bond length is 2.79 Å. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. H is bonded in a single-bond geometry to one Sr atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.84 Å. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Se2(IO3)2 by Materials Project

Pb3(SeO3)2I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.84 Å. Both Pb–I bond lengths are 3.40 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 5-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. There are a spread of Pb–I bond distances ranging from 3.28–3.59 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.33+, one Se2+, and two equivalent I1- atoms. There are one shorter (3.42 Å) and one longer (3.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. I1- is bonded in a 6-coordinate geometry to four Pb+3.33+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗