Materials Data on K2LiMn2O4 by Materials Project
K2LiMn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.81 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. Li1+ is bonded in a distorted see-saw-like geometry to two equivalent K1+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. Mn+2.50+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, one Li1+, and two equivalent Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Li1+, and two equivalent Mn+2.50+ atoms.