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DOE OSTI2020

Materials Data on HIO3 by Materials Project

HIO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two HIO3 ribbons oriented in the (0, 1, 0) direction. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and two equivalent I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 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 1.81 Å. I5+ is bonded in a 5-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HI3O8 by Materials Project

HI3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third 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 (2.58 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.83–2.65 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth 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 seventh 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 (2.53 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.82–2.81 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HIO3 by Materials Project

HIO3 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HIO3 clusters. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5IO6 by Materials Project

H5IO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two H5IO6 ribbons oriented in the (1, 0, 1) direction. there are five inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a trigonal planar geometry to two H and one I atom. The O–I bond length is 1.83 Å. I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5IO6 by Materials Project

H5IO6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two H5IO6 ribbons oriented in the (0, 1, 0) direction. there are ten inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the third O site, O is bonded in a trigonal planar geometry to two H and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two H and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the sixth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.96 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the twelfth 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. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5IO6 by Materials Project

H5IO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two H5IO6 sheets oriented in the (0, 1, 0) direction. there are ten inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.60 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the fourth 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 fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.99 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two H and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the sixth 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 seventh 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. In the eighth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.97 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HI3O8 by Materials Project

HI3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There is one shorter (1.97 Å) and one longer (2.02 Å) O–I bond length. In the second 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 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.87 Å) and one longer (2.34 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.67 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.45 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.92 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 1.80 Å. In the eighth 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 (2.54 Å) O–I bond lengths. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted octahedral geometry to six 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 5-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HIO4 by Materials Project

HIO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) O–I bond length. In the second O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.98 Å) and one longer (2.03 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.78 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗