DOE OSTI2020
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.