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DOE OSTI2019

Materials Data on Pb3(IO6)2 by Materials Project

Pb3(O6I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.57 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.85 Å. In the third Pb site, Pb is bonded to six O atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent IO6 octahedra and edges with two IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Pb–O bond distances ranging from 2.17–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pb 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 Pb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.00 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.01 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one I atom. The O–I bond length is 1.95 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Pb and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. In the eleventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.91 Å. In the twelfth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one PbO6 pentagonal pyramid. In the second I site, I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid.

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DOE OSTI2020

Materials Data on Ca5(IO6)2 by Materials Project

Ca5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.96 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the fourth Ca site, Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Ca–O bond lengths are 2.32 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ca and one I atom to form distorted OCa3I tetrahedra that share corners with three equivalent OCa3I tetrahedra, a cornercorner with one OCa4I trigonal bipyramid, edges with three OCa3I tetrahedra, and an edgeedge with one OCa4I trigonal bipyramid. The O–I bond length is 1.92 Å. In the second O site, O is bonded to three Ca and one I atom to form OCa3I tetrahedra that share corners with six OCa3I tetrahedra, corners with two equivalent OCa4I trigonal bipyramids, edges with two OCa3I tetrahedra, and edges with two equivalent OCa4I trigonal bipyramids. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one I atom. The O–I bond length is 1.89 Å. In the sixth O site, O is bonded to four Ca and one I atom to form distorted OCa4I trigonal bipyramids that share corners with three OCa3I tetrahedra, corners with two equivalent OCa4I trigonal bipyramids, edges with three OCa3I tetrahedra, and edges with three equivalent OCa4I trigonal bipyramids. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one CaO6 pentagonal pyramid.

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DOE OSTI2019

Materials Data on IO6 by Materials Project

IO6 is alpha La structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four IO6 clusters. there are six 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 1.91 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.88 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.89 Å. I is bonded in an octahedral geometry to six O atoms.

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DOE OSTI2020

Materials Data on Sr5(IO6)2 by Materials Project

Sr5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.93 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the fourth Sr site, Sr is bonded to six equivalent O atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Sr–O bond lengths are 2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded to three Sr and one I atom to form a mixture of corner and edge-sharing OSr3I tetrahedra. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid.

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Materials Data on BaH8(IO6)2 by Materials Project

BaH8(O6I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent I atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) O–I bond lengths. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one H, and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one I atom. The O–I bond length is 1.96 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

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DOE OSTI2020

Materials Data on Os3C12(IO6)2 by Materials Project

Os(CO)4(OsC4O4I)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and four OsC4O4I clusters. In each Os(CO)4 cluster, Os2- is bonded in a square co-planar geometry to four C+2.67+ atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each OsC4O4I cluster, Os2- is bonded in a 4-coordinate geometry to four C+2.67+ and one I1- atom. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. The Os–I bond length is 2.82 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. I1- is bonded in a 1-coordinate geometry to one Os2- atom.

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Materials Data on CaH12(IO6)2 by Materials Project

CaH12(O6I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the second 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

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Materials Data on K2Te(IO6)2 by Materials Project

K2Te(O6I)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K2Te(O6I)2 sheets oriented in the (0, 0, 1) direction. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.72 Å) and three longer (2.80 Å) K–O bond lengths. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. 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 1.84 Å. I is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

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Materials Data on Ba5(IO6)2 by Materials Project

Ba5(O6I)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.83 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.21 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a 4-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I square pyramids. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to five Ba and one I atom. The O–I bond length is 1.92 Å. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.

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Materials Data on Ca(IO6)2 by Materials Project

CaO8(O2I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CaO8 clusters and sixteen O2I clusters. In each CaO8 cluster, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In each O2I cluster, there are two 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 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. I is bonded in a distorted water-like geometry to two O atoms.

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DOE OSTI2020

Materials Data on La7(IO6)3 by Materials Project

La7(O6I)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are seven 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 2.44–2.62 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 2.43–2.63 Å. In the third 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 2.43–2.62 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the sixth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the seventh 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 2.40–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the second O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the third O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.84 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.80 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.82 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the second I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the third I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms.

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Materials Data on Rb2UCr(IO6)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

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Materials Data on Hg3H4(IO6)2 by Materials Project

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Materials Data on Ca(IO6)2 by Materials Project

Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent IO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. There are six 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 1.80 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in an L-shaped geometry to one Ca 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 O atom. In the fifth O site, O is bonded in a water-like geometry to one Ca 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 two equivalent I atoms. There are one shorter (1.96 Å) and one longer (2.07 Å) O–I bond lengths. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with two equivalent IO5 trigonal bipyramids and an edgeedge with one CaO6 pentagonal pyramid.

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Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project

Cd3Pb2Se4(O6I)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.71 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.86 Å. Pb2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.64 Å. There are a spread of Pb–I bond distances ranging from 3.47–3.54 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+, one Pb2+, and one Se4+ atom to form distorted corner-sharing OCd2PbSe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.79 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.78 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+, one Pb2+, and one Se4+ atom. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ and two O2- atoms.

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Materials Data on Cr3Ag8(IO6)2 by Materials Project

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Materials Data on K2UMo(IO6)2 by Materials Project

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DOE OSTI2020

Materials Data on Pr7(IO6)3 by Materials Project

Pr7(O6I)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.14–2.45 Å. In the second Pr3+ site, Pr3+ is bonded to four O2- atoms to form corner-sharing PrO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.73 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. I5+ is bonded in a water-like geometry to two O2- atoms.

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