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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaCd2(ClO)6 by Materials Project

CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(OCl)10(O2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ca2Cd3(OCl)10 framework. In the Ca2Cd3(OCl)10 framework, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 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 1.62 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.97 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 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 1.62 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗