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DOE OSTI2020

Materials Data on CsAu(IO3)4 by Materials Project

CsAu(O3I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Au–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.42 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.94 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 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.59 Å) O–I bond lengths. In the eleventh 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 twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted square pyramidal geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. 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 LaAg(IO3)4 by Materials Project

AgLa(IO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.59 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.69 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth 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 sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ 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 two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.46 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourteenth 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 fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the nineteenth 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 twentieth 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 (2.57 Å) O–I bond lengths. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. There are eight 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. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- 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. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.28 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.46 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.45 Å) O–I bond lengths. In the second O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent 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 1.87 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb and two equivalent I atoms. There are one shorter (1.86 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two I atoms. There are one shorter (1.95 Å) and one longer (2.06 Å) O–I bond lengths. In the seventh O site, O is bonded in a 2-coordinate geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.45 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and two I atoms. There are one shorter (1.83 Å) and one longer (2.62 Å) O–I bond lengths. 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 1.81 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb and two I atoms. There are one shorter (1.90 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh 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 twelfth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.81 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Rb and one I atom. The O–I bond length is 1.84 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Rb and one I atom. The O–I bond length is 1.81 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one I atom. The O–I bond length is 1.84 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.91 Å. In the eighteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Rb atoms. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded to five O atoms to form distorted edge-sharing IO5 square pyramids. In the third I site, I is bonded in a 5-coordinate geometry to five 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 4-coordinate geometry to four O atoms. In the sixth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaY(IO3)4 by Materials Project

NaY(IO3)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaY(IO3)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, 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 one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 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. In the tenth 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 1.86 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth 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 1.82 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the fifteenth 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 sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.64 Å) O–I bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twenty-second 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 1.86 Å. In the twenty-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 twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.65 Å) O–I bond lengths. There are eight 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 4-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms. In the fifth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAg(IO3)4 by Materials Project

AgY(IO3)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two AgY(IO3)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.93 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.85 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 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth 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 sixth 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 seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ag1+, 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 Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.61 Å) O–I bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth 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 1.86 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the eighteenth 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 nineteenth 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 1.86 Å. In the twentieth 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 twenty-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 twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twenty-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 1.82 Å. In the twenty-fourth 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 eight inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2TeIClO8 by Materials Project

Bi2Te(IO3)O5Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.29–2.66 Å. The Bi–Cl bond length is 2.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.83 Å. There are one shorter (2.80 Å) and one longer (3.39 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.25–2.76 Å. The Bi–Cl bond length is 3.21 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one I5+ 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 Bi3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. The I–Cl bond length is 3.01 Å. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi3+ and one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn4(IO3)10 by Materials Project

MnZn4(O3I)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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. In the second Mn2+ site, Mn2+ 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. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the third Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the sixth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the seventh Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ 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 Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ 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 one Mn2+ 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 150 degrees geometry to one Mn2+ 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 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ 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 I5+ atom. The O–I bond length is 1.85 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one I5+ 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 Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fiftieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are twenty inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the ninth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the tenth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eleventh I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the twelfth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the thirteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fifteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the sixteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventeenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the eighteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the nineteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the twentieth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗