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DOE OSTI2020

Materials Data on KMnO4 by Materials Project

KMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.35 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3MnO4 by Materials Project

K3MnO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent O atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.62 Å. In the second K site, K is bonded in a 8-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.92 Å. Mn is bonded to four equivalent O atoms to form MnO4 tetrahedra that share corners with eight equivalent KO4 trigonal pyramids. All Mn–O bond lengths are 1.73 Å. O is bonded in a 1-coordinate geometry to three K and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn2O3 by Materials Project

K2Mn2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.84 Å. Mn2+ 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 2.05–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mn2+ atoms to form corner-sharing OK4Mn2 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO2 by Materials Project

KMnO2 crystallizes in the monoclinic C2/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 2.62–3.14 Å. Mn3+ 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 1.91–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn2O8 by Materials Project

K3Mn2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.01 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. In the third K site, K is bonded in a 12-coordinate geometry to six O atoms. There are four shorter (2.84 Å) and two longer (2.85 Å) K–O bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Mn–O bond length. In the second Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four K and one Mn atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO2 by Materials Project

KMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 octahedra. There are four shorter (2.69 Å) and two longer (2.76 Å) K–O bond lengths. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO2 by Materials Project

KMnO2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.77 Å) and two longer (2.79 Å) K–O bond lengths. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ 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↗
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 KMn4O8 by Materials Project

KMn4O8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.94 Å. Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn4O8 by Materials Project

KMn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.08 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, edges with three MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with five MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.09 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 1.83–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a trigonal pyramidal geometry to four Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and three Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO4 by Materials Project

KMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. All Mn–O bond lengths are 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mn7+ atom.

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 K3Mn4O8 by Materials Project

K3Mn4O8 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.14 Å. In the second 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 2.60–3.03 Å. In the third 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 2.66–3.01 Å. In the fourth 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 2.62–2.91 Å. In the fifth 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 2.66–2.97 Å. In the sixth 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 2.63–3.05 Å. In the seventh 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 2.61–3.02 Å. In the eighth 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 2.65–2.75 Å. In the ninth 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 2.65–2.78 Å. In the tenth 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 2.64–2.89 Å. In the eleventh 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 2.68–2.93 Å. In the twelfth 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 2.61–2.91 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.37 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.36 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.37 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.43 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.49 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.48 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the third O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted square pyramidal geometry to two K1+ and three Mn+3.25+ atoms. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.25+ atoms to form distorted edge-sharing OK2Mn3 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+ and three Mn+3.25+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnO2 by Materials Project

KMnO2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form edge-sharing KO6 octahedra. There are a spread of K–O bond distances ranging from 2.54–2.78 Å. Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.02 Å) and one longer (2.57 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+ and three equivalent Mn3+ atoms to form distorted edge-sharing OK3Mn3 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K11Mn4O16 by Materials Project

K11Mn4O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.81 Å) and three longer (2.83 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.02 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.17 Å. In the fourth 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 2.64–2.79 Å. In the fifth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.97–2.99 Å. In the sixth 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 2.64–2.81 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.84 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.83 Å. There are three inequivalent Mn+5.25+ sites. In the first Mn+5.25+ site, Mn+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–1.71 Å. In the second Mn+5.25+ site, Mn+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.70–1.72 Å. In the third Mn+5.25+ site, Mn+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.72 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mn+5.25+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mn+5.25+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mn+5.25+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Mn+5.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Mn3O6 by Materials Project

K5Mn3O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five 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 2.64–3.11 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.38 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with six MnO4 trigonal pyramids and an edgeedge with one MnO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.11 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids, an edgeedge with one KO4 trigonal pyramid, and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four K1+ and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and two Mn+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MnO4 by Materials Project

K4MnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.68–3.21 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.64–2.73 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.83 Å) and one longer (1.84 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Mn4+ atom to form distorted edge-sharing OK5Mn octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗