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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
DOE OSTI2020

Materials Data on Li2MnO3 by Materials Project

Li2MnO3 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 equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 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 equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.04 Å) and four longer (2.18 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 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 Mn4+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnO4 by Materials Project

LiMnO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.20 Å) Li–O bond lengths. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.61 Å) and two longer (1.63 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnO2 by Materials Project

LiMnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted OLi3Mn3 octahedra that share corners with six equivalent OLiMn3 tetrahedra, edges with six equivalent OLi3Mn3 octahedra, and edges with three equivalent OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent OLi3Mn3 octahedra, corners with six equivalent OLiMn3 tetrahedra, and edges with three equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2O4 by Materials Project

Li3Mn2O4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Li1+ and four O2- atoms to form LiLi4O4 tetrahedra that share corners with twelve MnO6 octahedra, corners with six equivalent OLi4Mn3 pentagonal bipyramids, corners with four equivalent LiLi4O4 tetrahedra, faces with four LiLi2O6 octahedra, and faces with two equivalent OLi4Mn3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There is two shorter (1.86 Å) and two longer (1.93 Å) Li–Li bond length. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Li1+ and six O2- atoms to form distorted LiLi2O6 octahedra that share corners with six equivalent MnO6 octahedra, corners with four equivalent OLi4Mn3 pentagonal bipyramids, edges with six MnO6 octahedra, faces with six LiLi2O6 octahedra, and faces with two equivalent LiLi4O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.21 Å) and two longer (2.27 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Li1+ and six O2- atoms to form distorted LiLi2O6 octahedra that share corners with six equivalent MnO6 octahedra, corners with four equivalent OLi4Mn3 pentagonal bipyramids, edges with six MnO6 octahedra, faces with six LiLi2O6 octahedra, and faces with two equivalent LiLi4O4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.08 Å) and four longer (2.19 Å) Li–O bond lengths. There are two 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 six equivalent LiLi2O6 octahedra, corners with six equivalent LiLi4O4 tetrahedra, edges with six LiLi2O6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.16 Å) and four longer (2.25 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiLi2O6 octahedra, corners with six equivalent LiLi4O4 tetrahedra, edges with six LiLi2O6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (1.98 Å) and four longer (2.22 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded to four Li1+ and three Mn+2.50+ atoms to form distorted OLi4Mn3 pentagonal bipyramids that share corners with four LiLi2O6 octahedra, corners with six equivalent OLi4Mn3 pentagonal bipyramids, corners with three equivalent LiLi4O4 tetrahedra, edges with three equivalent OLi4Mn3 pentagonal bipyramids, a faceface with one OLi4Mn3 pentagonal bipyramid, and a faceface with one LiLi4O4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–113°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn8O16 by Materials Project

LiMn8O16 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. 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 55–61°. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. There are four inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- 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 1.95–2.02 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- 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 1.93–1.98 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- 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 fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. 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 Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnO2 by Materials Project

LiMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.11 Å) and two longer (2.28 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (1.96 Å) and four longer (2.11 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (1.96 Å) and two longer (2.11 Å) O–Mn bond lengths. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.11 Å) and one longer (2.28 Å) O–Li bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.11 Å) and one longer (2.28 Å) O–Li bond lengths. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn11O24 by Materials Project

Li7Mn11O24 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.86–2.08 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 55–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and faces with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. There are eleven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the eighth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the ninth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the tenth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.98 Å) and two longer (2.28 Å) Mn–O bond lengths. In the eleventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra and corners with two equivalent OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra and corners with two equivalent OLi2Mn3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the twenty-third O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5O12 by Materials Project

Li4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. There are ten inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with four OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2O4 by Materials Project

Li3Mn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Li1+ and four O2- atoms to form LiLi2O4 tetrahedra that share corners with twelve MnO6 octahedra, corners with two equivalent LiLi2O4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Li–Li bond lengths are 1.87 Å. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with six MnO6 octahedra, and faces with two equivalent LiLi2O4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.20–2.27 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are four shorter (2.06 Å) and two longer (2.39 Å) Li–O bond lengths. There are two 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 six equivalent LiLi2O4 tetrahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.42 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 six equivalent LiO6 octahedra, corners with six equivalent LiLi2O4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.99–2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn12O24 by Materials Project

LiMn12O24 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. 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 58–60°. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. There are seven inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- 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 1.95–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- 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 third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- 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 fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.96 Å) and two longer (2.00 Å) Mn–O bond length. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- 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 1.95–1.97 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn10O20 by Materials Project

Li3Mn10O20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. 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 56–58°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the sixth 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 54–62°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. There are fifteen inequivalent Mn+3.70+ sites. In the first Mn+3.70+ site, Mn+3.70+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fourth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fifth Mn+3.70+ site, Mn+3.70+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the sixth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the seventh Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the ninth Mn+3.70+ site, Mn+3.70+ 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 1.90–1.96 Å. In the tenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.02 Å. In the eleventh Mn+3.70+ site, Mn+3.70+ 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 1.94–2.08 Å. In the twelfth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourteenth Mn+3.70+ site, Mn+3.70+ 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 are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.70+ site, Mn+3.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.21–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the second O2- site, O2- is bonded to four Mn+3.70+ atoms to form distorted OMn4 trigonal pyramids that share corners with six OLiMn3 tetrahedra and a cornercorner with one OMn4 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and edges with two equivalent OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and edges with two OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the ninth O2- site, O2- is bonded to four Mn+3.70+ atoms to form distorted OMn4 trigonal pyramids that share corners with three OLiMn3 tetrahedra and a cornercorner with one OMn4 trigonal pyramid. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.70+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+3.70+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.70+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.70+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.70+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn15O32 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn4O9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 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 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.

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