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DOE OSTI2020

Materials Data on Li2Mn(NiO3)2 by Materials Project

Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share a cornercorner with one OLi3MnNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ni4+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MnNi2 octahedra, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2NiO6 by Materials Project

LiMn2NiO6 crystallizes in the triclinic P-1 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 NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn+4.50+, and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi2MnNi2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn+4.50+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3NiO8 by Materials Project

Li3Mn3NiO8 crystallizes in the monoclinic Cc 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 seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. 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 two equivalent NiO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 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 two equivalent NiO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 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 two equivalent NiO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Ni2+ atom to form OLi2Mn2Ni square pyramids that share corners with two OLi2Mn2Ni square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Ni square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Ni2+ atom to form OLi2Mn2Ni square pyramids that share corners with two OLi2Mn2Ni square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Ni square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Ni2+ atom to form OLi2Mn2Ni square pyramids that share corners with two OLi2Mn2Ni square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Ni square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn12Ni3O32 by Materials Project

Li9Mn12Ni3O32 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.95–2.05 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, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There is one shorter (1.95 Å) and three longer (1.99 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 three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.96–1.99 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, corners with two equivalent NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. 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 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 2.11–2.13 Å. There are seven inequivalent Mn+4.08+ sites. In the first Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the second Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. In the third Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fourth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the fifth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent NiO6 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 sixth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the seventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni tetrahedra that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLi2Mn2 trigonal pyramids and an edgeedge with one OLiMn2Ni tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with seven OLi2Mn2 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with nine OLi2Mn2 trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn2Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with two OLiMn2Ni trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with seven OLi2Mn2 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3NiO8 by Materials Project

Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.93 Å) and two longer (1.97 Å) Mn–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3NiO8 by Materials Project

Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. All Li–O bond lengths are 1.98 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn12Ni4O31 by Materials Project

Li8Mn12Ni4O31 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 NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with eight MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 55–66°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. 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 three NiO6 octahedra, corners with seven MnO6 octahedra, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with eight MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are twelve 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 five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.97 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 five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, a cornercorner with one NiO5 square pyramid, corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 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 five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.96 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 five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.97 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 five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.97 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, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 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 five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.97 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 five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.92–1.97 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, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 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, an edgeedge with one NiO6 octahedra, edges with two MnO6 octahedra, an edgeedge with one NiO5 square pyramid, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, a cornercorner with one NiO5 square pyramid, corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with two MnO5 square pyramids, corners with five LiO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are one shorter (2.08 Å) and five longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and edges with two OLiMn2Ni trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fifth 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 and corners with five OLiMn2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with two OLiMn2Ni tetrahedra, corners with four OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra and corners with six OLiMn2Ni trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with five OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn2Ni trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. 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+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with three OLiMn2Ni tetrahedra, corners with three OLiMn2Ni trigonal pyramids, and edges with three OLiMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn5(NiO6)2 by Materials Project

Li5Mn5(NiO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three MnO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 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 two NiO6 octahedra, corners with three MnO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ 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 three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 2.09–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three MnO6 octahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. In the third Mn3+ site, Mn3+ 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 three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 2.06–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 5–8°. There are a spread of Ni–O bond distances ranging from 2.04–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to two Li1+, three Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Mn3Ni octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+, two Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, three Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Mn3Ni octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+, two Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to two Li1+, three Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Mn3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3NiO8 by Materials Project

Li2Mn3NiO8 is Spinel-derived 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 six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is three shorter (1.98 Å) and one longer (1.99 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 three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–O bond lengths. There are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ni–O bond distances ranging from 1.95–2.03 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.95 Å) and one longer (2.04 Å) Ni–O bond length. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.95 Å) and one longer (2.04 Å) Ni–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two OMn3Ni tetrahedra, corners with eight OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn3Ni tetrahedra, corners with seven OLiMn2Ni trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two OMn3Ni tetrahedra, corners with six OLiMn2Ni trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with five OLiMn3 trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and edges with two OLiMn2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form distorted OMn3Ni tetrahedra that share corners with nine OLi2Mn2 trigonal pyramids and edges with three OLiMn2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and edges with two OLiMn2Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and edges with two OLiMn2Ni trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLiMn2Ni trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and edges with two OLiMn2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and edges with two OLiMn2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OMn3Ni tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with five OLiMn2Ni trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and edges with two OLiMn2Ni trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two OMn3Ni tetrahedra, corners with seven OLiMn2Ni trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn3Ni tetrahedra, corners with six OLiMn2Ni trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. 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 in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two OMn3Ni tetrahedra, corners with five OLiMn2Ni trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn3Ni tetrahedra and corners with four OLiMn2Ni trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3NiO8 by Materials Project

Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 58–62°. There are three shorter (1.94 Å) and one longer (2.12 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 three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 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 1.90–1.99 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.93 Å) and one longer (2.12 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Mn4+ and one Ni2+ atom to form distorted OMn3Ni trigonal pyramids that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnNi5O12 by Materials Project

Li4MnNi5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six NiO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are five inequivalent Ni+2.60+ sites. In the first Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the second Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent NiO6 octahedra. There are four shorter (1.90 Å) and two longer (2.12 Å) Ni–O bond lengths. In the third Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent NiO6 octahedra. There are four shorter (1.90 Å) and two longer (2.12 Å) Ni–O bond lengths. In the fourth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.92 Å. In the fifth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn7+, and two Ni+2.60+ atoms to form distorted OLi2MnNi2 square pyramids that share corners with five OLi2MnNi2 square pyramids, edges with four OLi2MnNi2 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the second O2- site, O2- is bonded to two Li1+ and three Ni+2.60+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with four OLi2MnNi2 square pyramids, a cornercorner with one OLi2Ni3 trigonal bipyramid, edges with four OLi2MnNi2 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the third O2- site, O2- is bonded to two Li1+ and three Ni+2.60+ atoms to form distorted OLi2Ni3 square pyramids that share corners with three OLi2MnNi2 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, edges with two OLi2MnNi2 square pyramids, and edges with three equivalent OLi2Ni3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+2.60+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn7+, and two Ni+2.60+ atoms to form distorted OLi2MnNi2 square pyramids that share corners with three OLi2MnNi2 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, and edges with five OLi2MnNi2 square pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two Ni+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn2NiO6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnNi3O8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnNi3O8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnNiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5(NiO6)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2NiO8 by Materials Project

Li5Mn2NiO8 is Caswellsilverite-derived 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 two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.02 Å) and four longer (2.16 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 LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.06 Å) and two longer (2.08 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 two equivalent NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. Ni2+ is bonded to six O2- atoms to form NiO6 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 7–8°. There are four shorter (1.93 Å) and two longer (2.14 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi4MnNi octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share corners with six equivalent OLi3Mn2Ni octahedra and edges with twelve OLi4MnNi octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six equivalent OLi4Mn2 octahedra and edges with twelve OLi4MnNi octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3NiO8 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↗