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DOE OSTI2020

Materials Data on Li6Mn15O32 by Materials Project

Li6Mn15O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Li–O bond distances ranging from 1.86–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.83–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–75°. There are a spread of Li–O bond distances ranging from 1.81–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Li–O bond distances ranging from 1.81–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Li–O bond distances ranging from 1.82–2.26 Å. There are fifteen inequivalent Mn+3.87+ sites. In the first Mn+3.87+ site, Mn+3.87+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.23 Å. In the second Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.18 Å. In the third Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.21 Å. In the fourth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.19 Å. In the fifth Mn+3.87+ site, Mn+3.87+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.25 Å. In the sixth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.20 Å. In the seventh Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the eighth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.25 Å. In the ninth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.20 Å. In the tenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.21 Å. In the eleventh Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.69–2.23 Å. In the twelfth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.69–2.16 Å. In the thirteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.72–2.25 Å. In the fourteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.22 Å. In the fifteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.19 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn+3.87+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn+3.87+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mn+3.87+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.87+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.87+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.87+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3O6 by Materials Project

Li2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mn–O bond distances ranging from 1.92–2.31 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with two MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two MnO5 square pyramids, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with four equivalent MnO5 square pyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are two shorter (2.00 Å) and four longer (2.29 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with four equivalent MnO5 square pyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are two shorter (2.00 Å) and four longer (2.29 Å) Li–O bond lengths. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO6 octahedra, corners with six MnO6 octahedra, edges with three LiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–79°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO6 octahedra, corners with six MnO6 octahedra, edges with three LiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–79°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn5O12 by Materials Project

Li6Mn5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent Mn+3.60+ sites. In the first Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the fourth Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn+3.60+ atoms to form OLi2Mn3 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi2Mn3 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.60+ atoms to form distorted OLi2Mn3 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi2Mn3 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 6–19°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+3.60+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi2Mn3 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.60+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi2Mn3 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.60+ atoms to form distorted OLi2Mn3 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi2Mn3 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 6–19°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn+3.60+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi2Mn3 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn5O12 by Materials Project

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.13 Å) and two longer (2.19 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are four shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. There are three inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There is four shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.96 Å) and two longer (2.26 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.40+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Mn2O9 by Materials Project

Li13Mn2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with eleven LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Mn+2.50+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the seventh O2- site, O2- is bonded to five Li1+ and one Mn+2.50+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 54–61°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form distorted OLi6 octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the ninth O2- site, O2- is bonded to six Li1+ and one Mn+2.50+ atom to form distorted corner-sharing OLi6Mn hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnO4 by Materials Project

Li3MnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There is three shorter (1.84 Å) and three longer (2.02 Å) Mn–O bond length. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.84–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Li and three Mn atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the second O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the third O site, O is bonded to three Li and three Mn atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the fourth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the fifth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the sixth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn15O32 by Materials Project

Li9Mn15O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are fifteen inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the thirteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the fifteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn3 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with two OLiMn3 trigonal pyramids, and edges with three OLi2Mn2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra and corners with five OLi2Mn2 trigonal pyramids. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn4O8 by Materials Project

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.08 Å) and four longer (2.25 Å) Li–O bond lengths. There are three 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 edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (1.98 Å) and two longer (2.21 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5MnO5 by Materials Project

Li5MnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with three equivalent MnO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the fourth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with three equivalent MnO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO5 square pyramids, edges with four LiO5 square pyramids, and edges with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second O site, O is bonded to four Li and two equivalent Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fourth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the fifth O site, O is bonded to five Li and one Mn atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn4O8 by Materials Project

LiMn4O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.78–2.89 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3O5 by Materials Project

LiMn3O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) Li–O bond length. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are four shorter (1.95 Å) and two longer (2.51 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.03 Å) and four longer (2.18 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded to five Mn3+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn5 square pyramids, corners with four OLiMn3 tetrahedra, edges with three equivalent OMn5 square pyramids, and edges with four OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn4O9 by Materials Project

Li2Mn4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine MnO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are three shorter (2.01 Å) and three longer (2.14 Å) Li–O bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent LiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There is three shorter (1.92 Å) and three longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six MnO6 octahedra, edges with three equivalent LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is three shorter (1.88 Å) and three longer (2.04 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Mn2O9 by Materials Project

Li14Mn2O9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.40 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.12 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with nine LiO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.05 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to six equivalent Li1+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnO4 by Materials Project

Li6MnO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. O2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi6Mn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3O7 by Materials Project

Li2Mn3O7 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form OLi2Mn3 square pyramids that share corners with four OLi2Mn2 tetrahedra, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLi2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn3 square pyramid. In the seventh O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn3 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O3 by Materials Project

LiMn2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.15 Å) and four longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.09–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.14–2.18 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two Li1+ and four Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to two Li1+ and four Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3O8 by Materials Project

Li3Mn3O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.13 Å. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗