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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(IO3)2 by Materials Project

Ca(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 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 2-coordinate geometry to one Ca2+ 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 Ca2+ 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 Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two 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 distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2I4O13 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(IO2)2 by Materials Project

Ca(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ca(O2I)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ca–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent I atoms. There are one shorter (1.92 Å) and one longer (2.58 Å) O–I bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.92 Å. I is bonded in a 2-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗