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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cd is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Cd–O bond lengths are 2.16 Å. All Cd–Br bond lengths are 2.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Br atom. Both O–O bond lengths are 1.94 Å. The O–Br bond length is 1.97 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cd, two equivalent O, and one Br atom. The O–Br bond length is 2.13 Å. Br is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Br atoms. There are one shorter (1.82 Å) and one longer (2.47 Å) O–Br bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.77 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.85 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Br atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the third Br site, Br is bonded in a single-bond geometry to one O atom. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms. In the fourth Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗