Materials Data on KLi2Mn2O4 by Materials Project

Abstract

KLi2Mn2O4 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 two shorter (2.77 Å) and four longer (2.81 Å) K–O bond lengths. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.91 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.41 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, two equivalent Li1+, and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OKLi2Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–93°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Li1+, and three Mn+2.50+ atoms.