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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiMnO2 by Materials Project

KLiMnO2 crystallizes in the orthorhombic Cccm 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 two shorter (2.87 Å) and four longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.82 Å) and two longer (2.91 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.22 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K11LiMn4O16 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗