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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(IO3)2 by Materials Project

Cd(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted corner-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.31–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.62 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.58 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(IO3)2 by Materials Project

Cd(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.84 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 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.85 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 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.69 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.89 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four 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 three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIO4 by Materials Project

CdO4I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd is bonded to six O atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.94 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.99 Å. I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIO9 by Materials Project

CdO9I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdO9I sheet oriented in the (1, 0, 0) direction. Cd is bonded to eight O atoms to form distorted CdO8 hexagonal bipyramids that share an edgeedge with one CdO8 hexagonal bipyramid and edges with two equivalent IO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cd atoms. In the second O site, O is bonded in a single-bond geometry to one Cd atom. 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 Cd atom. In the fifth O site, O is bonded in a water-like geometry to one Cd and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.93 Å. In the seventh 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 eighth O site, O is bonded in a distorted L-shaped geometry to one Cd and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a water-like geometry to one Cd and one I atom. The O–I bond length is 1.86 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with two equivalent CdO8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗