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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(ClO2)2 by Materials Project

(Cd2O3Cl4)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Cd2O3Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O3Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four Cl atoms. All Cd–Cl bond lengths are 2.55 Å. In the second Cd site, Cd is bonded in a distorted square pyramidal geometry to one O and four Cl atoms. The Cd–O bond length is 2.78 Å. There are a spread of Cd–Cl bond distances ranging from 2.55–2.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(ClO2)2 by Materials Project

(Cd2O5Cl4)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four oxygen molecules; four water molecules; and two Cd2O5Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O5Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to one O and four Cl atoms to form edge-sharing CdCl4O square pyramids. The Cd–O bond length is 2.33 Å. There are a spread of Cd–Cl bond distances ranging from 2.58–2.60 Å. In the second Cd site, Cd is bonded to two O and four Cl atoms to form distorted edge-sharing CdCl4O2 octahedra. There are one shorter (2.79 Å) and one longer (2.81 Å) Cd–O bond lengths. There are two shorter (2.53 Å) and two longer (2.55 Å) Cd–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Ni(ClO2)6 by Materials Project

NiO6(Cd(OCl)3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of eight NiO6 clusters and eight Cd(OCl)3 ribbons oriented in the (1, 0, 0) direction. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Cd(OCl)3 ribbon, Cd is bonded to one O and five Cl atoms to form distorted edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.34 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cd atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.37 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Cl atom. The O–Cl bond length is 2.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three 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 two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O4Cl3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of sixteen hydrogen peroxide molecules and four MgCd2(O4Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O4Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Mg–O bond lengths. Cd is bonded to five Cl atoms to form distorted edge-sharing CdCl5 square pyramids. There are a spread of Cd–Cl bond distances ranging from 2.54–3.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Ni(ClO2)6 by Materials Project

(CdCl2)2Ni(O3Cl)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of twenty-four hydrogen peroxide molecules; eight Ni(O3Cl)2 clusters; and eight CdCl2 ribbons oriented in the (1, 0, 0) direction. In each Ni(O3Cl)2 cluster, Ni is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are two shorter (1.82 Å) and two longer (2.23 Å) Ni–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom. In each CdCl2 ribbon, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗