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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 Li3MnO3 by Materials Project

Li3MnO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.87–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the thirtieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the thirty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the thirty-second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the thirty-third Li1+ site, Li1+ is bonded to four O2- atoms

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↗
DOE OSTI2020

Materials Data on Li3Mn7O16 by Materials Project

Li3Mn7O16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 58–61°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.92 Å) and one longer (1.97 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.92 Å) and one longer (1.99 Å) Li–O bond length. There are three inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ 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 1.87–1.99 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.14+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn5O12 by Materials Project

Li5Mn5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO4 trigonal pyramids, edges with six equivalent MnO6 octahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids, edges with three equivalent LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids and edges with six equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnO2 by Materials Project

LiMnO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with five equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–47°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with five equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, edges with five equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. There are a spread of Mn–O bond distances ranging from 1.96–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form edge-sharing OLi3Mn3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn4O8 by Materials Project

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 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 47–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third 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 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the fourth 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 46–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn5O12 by Materials Project

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 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 6–15°. There are a spread of Li–O bond distances ranging from 2.04–2.37 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 5–10°. There are a spread of Li–O bond distances ranging from 2.01–2.23 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 four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 2.08–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. 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 four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.82–2.06 Å. 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 5–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.40+ 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 1–8°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ 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 0–9°. In the third 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 0–13°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn+3.40+ atom to form OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ 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 0–7°.

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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.05–2.45 Å. In the second 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 6–11°. There are a spread of Li–O bond distances ranging from 2.00–2.36 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 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 2.13–2.21 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the fifth 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 6–11°. There are a spread of Li–O bond distances ranging from 2.05–2.28 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 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 equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There is two shorter (1.91 Å) and four longer (2.00 Å) Mn–O bond length. 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 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 5–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 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 1–11°. In the second O2- site, O2- is bonded to five Li1+ and one Mn+3.29+ atom to form OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ 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 1–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.29+ atoms to form a mixture of distorted corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. 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 0–2°. In the eighth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3O8 by Materials Project

Li5Mn3O8 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 six equivalent MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent 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 four shorter (2.07 Å) and two longer (2.12 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 equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (2.03 Å) and four longer (2.16 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are four shorter (2.05 Å) and two longer (2.14 Å) Li–O bond lengths. There are two 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 equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (1.95 Å) and two longer (2.23 Å) Mn–O bond lengths. 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 equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3O8 by Materials Project

Li5Mn3O8 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 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 7–11°. There are a spread of Li–O bond distances ranging from 1.98–2.35 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 four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. 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 four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.06 Å) and four longer (2.14 Å) Li–O bond lengths. There are two 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 LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.83–2.03 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 LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (1.95 Å) and four longer (2.08 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn8O16 by Materials Project

Li3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 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 LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. In the second 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 58–61°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3O8 by Materials Project

Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the second 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 1.97–2.33 Å. In the third 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 6–7°. There are two shorter (2.09 Å) and four longer (2.12 Å) Li–O bond lengths. There are three 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 equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are four shorter (1.98 Å) and two longer (2.20 Å) Mn–O bond lengths. 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 equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. 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 equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (1.96 Å) and two longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnO3 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↗