Materials Data on MnZn(Br2O3)2 by Materials Project

Abstract

Mn(O3Br)2ZnBr2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Mn(O3Br)2 ribbons oriented in the (1, 0, 0) direction and four zinc dibromide molecules. In each Mn(O3Br)2 ribbon, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.70 Å) and four longer (2.12 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.68 Å) and four longer (2.12 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Br2+ atom. The O–Br bond length is 1.72 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Br2+ atom. The O–Br bond length is 1.72 Å. Br2+ is bonded in a water-like geometry to two O2- atoms.