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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(ClO3)2 by Materials Project

Ca(ClO3)2 crystallizes in the orthorhombic Fdd2 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 2.49–2.62 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO3)2 by Materials Project

Ca(ClO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.57–2.83 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH12(ClO3)2 by Materials Project

Ca(H2O)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.46 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first 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 second 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(ClO3)2 by Materials Project

Ca3(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3(O3Cl)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded to three Ca and one Cl atom to form distorted corner-sharing OCa3Cl trigonal pyramids. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaS2(ClO3)2 by Materials Project

CaS2(O3Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. All S–O bond lengths are 1.46 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗