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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 BaTi(IO3)6 by Materials Project

BaTi(O3I)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (3.02 Å) Ba–O bond lengths. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.91 Å) and three longer (2.03 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ 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 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ 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 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.89 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 1.82 Å. There are two 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 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(IO3)13 by Materials Project

La3(O3I)13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the third 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 fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and 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 I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.63 Å) O–I bond lengths. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. There are five 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 four O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In(IO3)6 by Materials Project

K3In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.24 Å. There are nine inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.90 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ 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 K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 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 four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(IO3)3 by Materials Project

K(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.61 Å) O–I bond lengths. In the seventh O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.84 Å) and one longer (2.60 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a distorted octahedral geometry to six O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)4 by Materials Project

La(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the second 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 third O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.86 Å) and one longer (2.54 Å) O–I bond lengths. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. There are four 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 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(IO3)2 by Materials Project

K(O3I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.17 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.07 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.88 Å) and one longer (2.38 Å) O–I bond lengths. In the third O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.85 Å) and one longer (2.61 Å) O–I bond lengths. In the fifth O site, O is bonded in a 4-coordinate geometry to two K and two I atoms. There are one shorter (1.84 Å) and one longer (2.68 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.91 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K and two I atoms. There are one shorter (1.85 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three O atoms. In the second I site, I is bonded in a 6-coordinate geometry to five O atoms. In the third I site, I is bonded in a 3-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(IO3)6 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 Co(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 Co(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 K3In(IO3)6 by Materials Project

K3In(O3I)6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (3.18 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.75 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.89 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 1.83 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 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.71 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.88 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.76 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. 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 3-coordinate geometry to five 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 Co(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 K(IO3)2 by Materials Project

K(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–2.91 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.05 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.97 Å) and one longer (2.14 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two I atoms. There are one shorter (1.91 Å) and one longer (2.27 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.82 Å) and one longer (2.75 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.78 Å. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.88 Å) and one longer (2.28 Å) O–I bond lengths. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.37 Å) O–I bond lengths. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.81 Å) and one longer (2.60 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar 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 distorted octahedral geometry to six O atoms. In the fourth I site, I is bonded in a 6-coordinate geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(IO3)2 by Materials Project

K(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K 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 K and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.86 Å. 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 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(IO3)3 by Materials Project

Rb(O3I)3 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 2.97–3.43 Å. There are nine inequivalent O sites. In the first 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 second O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.85 Å) and one longer (2.47 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and two I atoms. There are one shorter (1.87 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.85 Å) and one longer (2.57 Å) O–I bond lengths. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one I atom. The O–I bond length is 1.85 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 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the eighth 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 1.84 Å. In the ninth 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 1.87 Å. There are three 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 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAg2(IO3)6 by Materials Project

TiAg2(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 1.97 Å. Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and 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 Ti4+, one Ag1+, and one I5+ atom. The O–I bond length is 1.91 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(IO3)3 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 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.

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