Materials Data on KMn2Cr2O10 by Materials Project

Abstract

KCr2Mn2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.15 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cr5+, and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr5+, and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn+4.50+ atoms.