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DOE OSTI2020

Materials Data on Li9Mn7O16 by Materials Project

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.00–2.52 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. In the third 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 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.09–2.43 Å. In the fifth 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mn–O bond distances ranging from 1.91–2.29 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the third Mn+3.29+ site, Mn+3.29+ 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 7–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li9Mn7O16 by Materials Project

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.09–2.50 Å. In the fourth 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the sixth 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mn–O bond distances ranging from 1.91–2.31 Å. In the third Mn+3.29+ site, Mn+3.29+ 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 5–13°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fourth Mn+3.29+ site, Mn+3.29+ 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 5–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

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, a cornercorner with one MnO5 square pyramid, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO5 square pyramid, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 38–55°. There are two shorter (1.99 Å) and four longer (2.26 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, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are two shorter (2.06 Å) and four longer (2.27 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 four equivalent 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 41–46°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 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 two equivalent 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 octahedral tilt angles are 43°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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, and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.23 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 corner and edge-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 corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.25+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms.

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Materials Data on Li7Mn5O12 by Materials Project

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn28O56 by Materials Project

Li3Mn28O56 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are fourteen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one 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 third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the sixth Mn site, Mn is bonded to six O 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 1.95–1.97 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the ninth Mn site, Mn is bonded to six O 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 1.95–1.98 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the third O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the thirteenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fifteenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-fifth O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-sixth O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mn atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Mn5O12 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Mn3O7 by Materials Project

Li4Mn3O7 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.06–2.17 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 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.45 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.11–2.44 Å. In the fourth 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 2.08–2.23 Å. In the fifth 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. There are three 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 six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 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 six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 Mn–O bond distances ranging from 1.94–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ 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 fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li10Mn21O48 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on LiMnO2 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on Li5Mn4O8 by Materials Project

36 MATERIALS SCIENCE↗

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Materials Data on LiMn3O4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li9Mn7O16 by Materials Project

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 LiO6 octahedra, corners with four MnO6 octahedra, edges with six 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 2.04–2.33 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 6–13°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.12–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. In the fifth 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourth Mn+3.29+ site, Mn+3.29+ 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 5–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of distorted corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn2O5 by Materials Project

Li3Mn2O5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 three equivalent LiO6 octahedra, corners with three equivalent 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 2.00–2.23 Å. 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.16 Å) and two longer (2.36 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.07 Å) and two longer (2.19 Å) Li–O bond lengths. 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 MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mn–O bond distances ranging from 1.81–2.19 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 5–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn+3.50+ atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Mn5O12 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5Mn3O8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn2O5 by Materials Project

Li3Mn2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3Mn2O5 sheet oriented in the (1, -1, 2) direction. there are four 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 1.90–2.18 Å. In the second 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 1.90–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.01 Å) Li–O bond length. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.73–1.85 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.72–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mn+3.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Mn9O18 by Materials Project

Li4Mn9O18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.64 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.55 Å. There are five inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (2.03 Å) Mn–O bond length. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–68°. There are four shorter (1.97 Å) and one longer (2.10 Å) Mn–O bond lengths. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.56+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 square pyramids, edges with three equivalent OLi2Mn3 square pyramids, and edges with two equivalent OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.56+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.56+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Li1+ and two equivalent Mn+3.56+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.56+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMn3 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four equivalent OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗