Materials Data on KMn2O4 by Materials Project

Abstract

KMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.76 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.50+ atoms.