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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH12(IO7)2 by Materials Project

CaH12(O7I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.56 Å. There are six inequivalent H sites. In the first 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 second 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 third 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 fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven 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 1.83 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 Ca, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth 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 (2.07 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.80 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗