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DOE OSTI2020

Materials Data on Li2Mn2Cr3O12 by Materials Project

Li2Cr3Mn2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CrO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–40°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–47°. There is one shorter (1.64 Å) and three longer (1.68 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnCr3O8 by Materials Project

Li2Cr3MnO8 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 MnO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Cr–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr4+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiMnCr2 trigonal pyramids, and edges with three equivalent OLiMnCr2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiMnCr2 trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiMnCr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3CrO8 by Materials Project

Li2CrMn3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_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 three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 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 six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 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 six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.16 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, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr3+, and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Mn+3.67+ atoms to form distorted corner-sharing OLiMn2Cr tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn7Cr5O36 by Materials Project

Li24Cr5Mn7O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three 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 2.06–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two 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 2.06–2.22 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are five inequivalent Cr+5.80+ sites. In the first Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 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 are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the second Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 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 are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the third Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 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 are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fourth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fifth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 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 are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+2.71+ sites. In the first Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnCr3O8 by Materials Project

Li2Cr3MnO8 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 six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.23 Å) and two longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two Li1+, two Cr4+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2Cr2O8 by Materials Project

LiCr2Mn2O8 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 six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.18–2.24 Å. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2Cr2O8 by Materials Project

LiCr2Mn2O8 crystallizes in the triclinic P1 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 MnO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. There are eight inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.88–2.03 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn2+ site, Mn2+ 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 three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.50+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+5.50+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Cr3O12 by Materials Project

Li4Cr3Mn3O12 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are four shorter (1.98 Å) and two longer (2.46 Å) Li–O bond lengths. There are two inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are four shorter (2.00 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and four longer (2.03 Å) Cr–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.67+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Cr+4.67+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnCr2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr+4.67+, and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr+4.67+, and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi2Mn2Cr square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn5Cr11O48 by Materials Project

Li32Cr11Mn5O48 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 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 2.03–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 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 2.06–2.19 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 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 2.06–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are seven inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fourth Cr site, Cr is bonded to six O atoms to form CrO6 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 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the fifth Cr site, Cr is bonded to six O atoms to form CrO6 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 8–9°. There are a spread of Cr–O bond distances ranging from 1.93–1.98 Å. In the sixth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the seventh Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. T

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnCr2O6 by Materials Project

Li2Cr2MnO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CrO6 octahedra, edges with two MnO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.17–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.16–2.24 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is two shorter (1.91 Å) and four longer (1.99 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Cr4+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Mn2+ atom to form OLi2MnCr2 square pyramids that share corners with nine OLi2MnCr2 square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Mn2+ atoms to form a mixture of corner and edge-sharing OLi2Mn2Cr square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi2Mn2Cr square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Cr4+ atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn5Cr2O12 by Materials Project

Li3Cr2Mn5O12 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 to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.36 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 two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (1.98 Å) and four longer (2.24 Å) Li–O bond lengths. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There is four shorter (1.97 Å) and two longer (1.99 Å) Mn–O bond length. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form a mixture of edge and corner-sharing OLiMn3Cr square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnCr2O6 by Materials Project

LiCr2MnO6 crystallizes in the triclinic P1 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 CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. Mn2+ 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 MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2MnCr2 square pyramids and edges with four OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3Cr3O12 by Materials Project

Li2Cr3Mn3O12 is Corundum-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.20 Å) and four longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (2.23 Å) and two longer (2.28 Å) Li–O bond lengths. There are two inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.99 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cr–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There is four shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.33+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.33+, and two Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.33+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+5.33+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Cr2O12 by Materials Project

Li4Cr2Mn5O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.02–2.34 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 CrO6 octahedra, corners with three MnO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with two OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 8–11°. In the fifth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with six OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with six OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with seven OLi2Mn3Cr octahedra, and edges with five OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with six OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with seven OLi2Mn3Cr octahedra, and edges with five OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with six OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLi2Mn2Cr square pyramids, edges with five OLi2Mn3Cr octahedra, and edges with three OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLi2Mn2Cr square pyramids, edges with five OLi3Mn2Cr octahedra, and edges with three OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCr3O8 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 Li32Mn3Cr13O48 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 Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are thirteen 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 MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.09 Å) and two longer (2.13 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 two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 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 sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 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 ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the twelfth 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. There are seven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Li1+, one Cr+4.18+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4MnCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to four Li1+, one Cr+4.18+, and one Mn2+ atom to form OLi4MnCr octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4MnCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighth O2- site, O2- is bonded to four Li1+, one Cr+4.18+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4MnCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4MnCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Cr+4.18+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4MnCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn11Cr5O48 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↗