Materials Data on Ca2Cd(BrO2)6 by Materials Project

Abstract

(CaO5Br2)2Cd(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Cd(OBr)2 clusters and two CaO5Br2 ribbons oriented in the (1, 1, 0) direction. In each Cd(OBr)2 cluster, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.13 Å. O2- is bonded in a water-like geometry to one Cd2+ and one Br3+ atom. The O–Br bond length is 1.83 Å. Br3+ is bonded in a single-bond geometry to one O2- atom. In each CaO5Br2 ribbon, Ca2+ is bonded to five O2- atoms to form distorted edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.73 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.72 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.