Materials Data on CsMg(BrO2)3 by Materials Project

Abstract

CsMg(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.45 Å) Cs–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.07 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.95 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br3+ atom. The O–Br bond length is 1.70 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.