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DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.75 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 1.93–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn4O8 by Materials Project

KMn4O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two manganese hydroxide (mn(oh)2) molecules and one KMn2O4 sheet oriented in the (0, -1, 1) direction. In the KMn2O4 sheet, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.97 Å) K–O bond lengths. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.43 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn+3.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mn+3.75+ atom.

36 MATERIALS SCIENCE↗