Materials Data on KNi(BrO2)3 by Materials Project

Abstract

KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Br3+ atom. The O–Br bond length is 1.71 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.