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DOE OSTI2020

Materials Data on MnO2 by Materials Project

MnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. In the fourth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.76–1.86 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.00 Å. In the sixth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the seventh Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.76–1.92 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.00 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.74 Å) and two longer (1.88 Å) Mn–O bond length. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the thirteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the fourteenth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.77–1.90 Å. In the fifteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the sixteenth Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two Mn4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Mn2O9 by Materials Project

Na10Mn2O9 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.21–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with four NaO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.78 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.53 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with seven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.80–1.84 Å. In the second Mn4+ site, Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.80–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form a mixture of distorted corner and edge-sharing ONa6 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the third O2- site, O2- is bonded to four Na1+ and one Mn4+ atom to form a mixture of distorted corner and edge-sharing ONa4Mn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Mn4+ atom to form distorted corner-sharing ONa4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMn3O4 by Materials Project

RbLiMn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.18 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.09 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+, two equivalent Li1+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn13O24 by Materials Project

Li4Mn13O24 is beta indium sulfide-derived structured and 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 four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the tenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cr4O12 by Materials Project

Cr4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are four shorter (2.01 Å) and two longer (2.20 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the second O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with three OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMn2Cr2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+3.50+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the seventh O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra and corners with five OMnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra, corners with three OMn3Cr trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and an edgeedge with one OMn2Cr2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr+3.50+ and three Mn2+ atoms. In the eleventh O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two OMn2Cr2 tetrahedra, corners with five OMnCr3 trigonal pyramids, and edges with two OMn2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two OMn2Cr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and an edgeedge with one OMn2Cr2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cr4O12 by Materials Project

Cr4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (2.05 Å) and three longer (2.08 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mn–O bond distances ranging from 2.04–2.08 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.08 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OMnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with nine OMnCr3 trigonal pyramids and edges with two OMn3Cr trigonal pyramids. In the third O2- site, O2- is bonded to three Cr+3.50+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share a cornercorner with one OMn2Cr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMn2Cr2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 tetrahedra that share corners with two equivalent OMn2Cr2 tetrahedra, corners with six OMnCr3 trigonal pyramids, and edges with two OMnCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with eight OMn2Cr2 trigonal pyramids and edges with two OMnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with nine OMnCr3 trigonal pyramids and edges with two OMn2Cr2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+3.50+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share corners with two equivalent OMn2Cr2 tetrahedra, corners with seven OMnCr3 trigonal pyramids, and edges with two OMn2Cr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Cr+3.50+ and three Mn2+ atoms to form distorted OMn3Cr trigonal pyramids that share corners with nine OMn2Cr2 trigonal pyramids and edges with two OMn3Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Cr+3.50+ and two Mn2+ atoms to form distorted OMn2Cr2 trigonal pyramids that share a cornercorner with one OMn2Cr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, an edgeedge with one OMn2Cr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(FeO3)4 by Materials Project

Mn5(FeO3)4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Mn–O bond distances ranging from 2.07–2.11 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the sixth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.25 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are five shorter (2.06 Å) and one longer (2.07 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.08 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+2.40+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+2.40+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CuO4 by Materials Project

CuMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.03 Å) and one longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.04 Å) and one longer (2.05 Å) Mn–O bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.03 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.05 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.20 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two OMn3Cu trigonal pyramids and edges with three OMn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two equivalent OMn3Cu tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and edges with two equivalent OMn3Cu tetrahedra. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two equivalent OMn3Cu trigonal pyramids and edges with three OMn4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu tetrahedra. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5MnO4 by Materials Project

Li5MnO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca 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 corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 39–68°. In the second O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 39–64°. In the third O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 49–64°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 49–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2AlO8 by Materials Project

Li9Mn2AlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with four MnO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.92 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There is three shorter (1.80 Å) and one longer (1.83 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form distorted corner-sharing OLi5Mn octahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. The corner-sharing octahedral tilt angles are 79°. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(SiO4)2 by Materials Project

Li3Mn2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn(BO3)3 by Materials Project

Li7Mn(BO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six LiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with four OLi2MnB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with six OLi2MnB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with three OLi2MnB tetrahedra, a cornercorner with one OLi4B trigonal bipyramid, and an edgeedge with one OLi3B tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti7MnO20 by Materials Project

Ba3Sr5Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.20 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.16 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.10 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.23 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.61 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 trigonal pyramid, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.27 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.46 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.18 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.33 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ti–O bond distances ranging from 1.83–1.89 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.85–1.97 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.94 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the twenty-fifth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2NiO4 by Materials Project

NiMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mn–O bond distances ranging from 2.03–2.06 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.03–2.06 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.12 Å. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.02 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.10 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+ and two Ni4+ atoms to form distorted OMn2Ni2 trigonal pyramids that share corners with two equivalent OMn3Ni tetrahedra, corners with two OMn3Ni trigonal pyramids, and an edgeedge with one OMn2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form distorted corner-sharing OMn3Ni tetrahedra. In the fifth O2- site, O2- is bonded to four Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Ni4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+ and two Ni4+ atoms. In the eighth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form distorted OMn3Ni trigonal pyramids that share corners with two equivalent OMn2Ni2 trigonal pyramids and edges with three OMn3Ni trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(SiO4)2 by Materials Project

Li3Mn2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four MnO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.06 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn21O40 by Materials Project

Li9Mn21O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are twenty-one inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the tenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the fourteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventeenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the nineteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the twentieth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. In the twenty-first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OLiMn3 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded to four Mn+3.38+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OMn4 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OMn4 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OMn4 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnPO4 by Materials Project

LiMnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.99 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with two equivalent MnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with two equivalent MnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn10O20 by Materials Project

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

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