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DOE OSTI2020

Materials Data on Li8Mn7Sn(PO4)12 by Materials Project

Li8Mn7Sn(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.14 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.18 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Sn–O bond distances ranging from 2.01–2.10 Å. There are twelve 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 SnO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–36°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one Sn4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn21O40 by Materials Project

Mn21O40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.81+ sites. In the first Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the third Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fifth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 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 eighth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 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 ninth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the tenth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the eleventh Mn+3.81+ site, Mn+3.81+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Mn–O bond lengths are 2.02 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.81+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourteenth O2- site, O2- is bonded to four Mn+3.81+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.81+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn9(P2O7)8 by Materials Project

Li5Mn9(P2O7)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to three O atoms. There are one shorter (1.93 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fourth Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–80°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. There are nine inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the second Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.91–2.47 Å. In the third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.94–2.46 Å. In the fourth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.89–2.56 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.53 Å. In the sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.89–2.48 Å. In the seventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.93–2.46 Å. In the eighth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.91–2.47 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Mn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mn, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the twenty-sixth O site, O is bonded in a water-like geometry to one Mn and one P atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Mn and one P atom. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirty-first O site, O is bonded in a water-like geometry to one Mn and one P atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3O4 by Materials Project

Mn3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.90 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 2.09–2.47 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.60 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with four MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.09–2.40 Å. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.10–2.41 Å. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.08–2.52 Å. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.61 Å. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.08–2.15 Å. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.91 Å. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded to four Mn+2.67+ 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 bent 120 degrees geometry to four Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Mn+2.67+ atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Ti2Mn8O30 by Materials Project

Sr3La7Ti2Mn8O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.81 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the third Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the seventh Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two equivalent La3+, one Ti4+, and one Mn+3.12+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.12+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.12+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.12+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn+3.12+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two La3+, one Ti4+, and one Mn+3.12+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Mn8(FeO15)2 by Materials Project

Sr3La7Mn8(FeO15)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. There are eight 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 corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There is two shorter (1.99 Å) and four longer (2.00 Å) Mn–O bond length. 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 FeO6 octahedra, corners with four MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 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 FeO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 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 FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 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 six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 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 FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.38+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first 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 2.52–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third 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 2.48–2.90 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 2.49–2.78 Å. In the fifth 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 2.50–2.71 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 2.53–2.88 Å. In the seventh 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 2.52–2.77 Å. In the eighth 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 2.53–2.85 Å. In the ninth 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 2.50–2.89 Å. In the tenth 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 2.50–2.79 Å. In the eleventh 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 2.56–2.85 Å. In the twelfth 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 2.50–2.78 Å. In the thirteenth 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 2.49–2.77 Å. In the fourteenth 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 2.52–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the sixteenth 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 2.53–2.87 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with six OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra and edges with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra and faces with five OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–59°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-seventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the twenty-eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Ho2Mn23 by Materials Project

Ho2Pr4Mn23 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Ho–Mn bond distances ranging from 2.89–3.11 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.99–3.13 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.98–3.15 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with twelve MnPr2HoMn9 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.64 Å. In the second Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Ho, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.63 Å. In the third Mn site, Mn is bonded to three Pr and nine Mn atoms to form MnPr3Mn9 cuboctahedra that share corners with eight MnPr2HoMn9 cuboctahedra and faces with eleven MnPr2Ho2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.63 Å. In the fourth Mn site, Mn is bonded to one Ho, two Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr2HoMn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.44–2.61 Å. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.56–2.60 Å. In the sixth Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Ho, one Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.99 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to three Pr and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–3.01 Å. In the eighth Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, two Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.94 Å. In the ninth Mn site, Mn is bonded to one Ho, three Pr, and eight Mn atoms to form MnPr3HoMn8 cuboctahedra that share corners with ten MnPr3Mn9 cuboctahedra and faces with fourteen MnPr2Ho2Mn8 cuboctahedra. In the tenth Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with eight MnPr2Ho2Mn8 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.14–2.43 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.27 Å. There are a spread of Mn–F bond distances ranging from 2.24–2.37 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.04 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.14 Å. There are a spread of Mn–F bond distances ranging from 2.26–2.38 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.50 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.50 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.23–2.39 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.15–2.43 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 1.90 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.69 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second O2- site, O2- is bonded to four Mn+2.17+ atoms to form distorted OMn4 tetrahedra that share corners with six FMn4 tetrahedra and an edgeedge with one FMn4 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form distorted FMn4 tetrahedra that share corners with two equivalent OMn4 tetrahedra, corners with ten FMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form FMn4 tetrahedra that share corners with two equivalent OMn4 tetrahedra, corners with ten FMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the twelfth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fifteenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form distorted FMn4 tetrahedra that share corners with ten FMn4 tetrahedra, an edgeedge with one OMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMn12 by Materials Project

GdMn12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.98–3.17 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.29–2.83 Å. In the second Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.68 Å. In the third Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.69 Å. In the fourth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.37–2.68 Å. In the fifth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.56 Å. In the sixth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.82 Å. In the eighth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are two shorter (2.58 Å) and two longer (2.82 Å) Mn–Mn bond lengths. In the ninth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are two shorter (2.31 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr13Mn8O30 by Materials Project

Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr2+ sites. In the first 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 2.46–2.79 Å. In the second 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 2.46–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one OSr3O trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.78 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. In the tenth 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 2.43–3.08 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.10 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.92 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.00 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.97 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.96 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr5 trigonal bipyramid and an edgeedge with one OSr4Mn trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one O2- atom to form distorted OSr3O trigonal pyramids that share a cornercorner with one SrO5 trigonal bipyramid, corners with two OSr5 trigonal bipyramids, and an edgeedge with one OSr4MnO octahedra. The O–O bond length is 1.52 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.47 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded to two Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr4MnO octahedra, a cornercorner with one OSr5 trigonal bipyramid, a cornercorner with one OSr3O trigonal pyramid, an edgeedge with one OSr4Mn trigonal bipyramid, and an edgeedge with one OSr2Mn2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Sr2+, one Mn+4.25+, and one O2- atom to form distorted OSr4MnO octahedra that share corners with three OSr5 trigonal bipyramids and an edgeedge with one OSr3O trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to four Sr2+ and one Mn+4.25+ atom to form distorted OSr4Mn trigonal bipyramids that share a cornercorner with one OSr4MnO octahedra, a cornercorner with one OSr3O trigonal pyramid, and edges with two OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, a faceface with one SrO6 octahedra, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.43–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.12 Å. In the eighth 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 2.46–2.95 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.95 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.68 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one MnO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Sr–O bond distances ranging from 2.40–2.61 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and edges with three MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.92 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO6 octahedra, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mn–O bond distances ranging from 1.89–2.41 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 trigonal bipyramids, an edgeedge with one SrO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.78–1.86 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SrO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Mn–O bond distances ranging from 1.91–2.42 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and edges with two SrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.65 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted edge-sharing OSr5Mn pentagonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Mn+3.25+ atom to form distorted OSr4Mn square pyramids that share a cornercorner with one OSr2Mn2 tetrahedra and corners with two OSr5 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the ninth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share a cornercorner with one OSr4Mn square pyramid, a cornercorner with one OSr2Mn2 tetrahedra, and an edgeedge with one OSr5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Sr2+ and two Mn+3.25+ atoms to form distorted corner-sharing OSr2Mn2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted square co-planar geometry to three Sr2+ and one Mn+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.25+ atom. In the twenty-fourth O2- site, O2- is bonded to two Sr2+ and two Mn+3.25+ atoms to form distorted OSr2Mn2 tetrahedra that share a cornercorner with one OSr4Mn square pyramid and a cornercorner with one OSr5 trigonal bipyramid. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Mn+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twenty-ninth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr4Mn square pyramid, corners with two OSr2Mn2 tetrahedra, an edgeedge with one OSr5Mn pentagonal pyramid, and an edgeedge with one OSr5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn26As18CO57 by Materials Project

Mn26CAs18O57 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. In the third Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.29 Å. In the fourth Mn site, Mn is bonded to six O atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.29 Å. In the fifth Mn site, Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.26 Å) Mn–O bond lengths. In the sixth Mn site, Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.26 Å) Mn–O bond lengths. In the seventh Mn site, Mn is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mn–O bond distances ranging from 2.10–2.35 Å. In the eighth Mn site, Mn is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) As–O bond length. In the second As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.79–1.83 Å. In the third As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fourth As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.85 Å. In the sixth As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) As–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the second O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mn and one As atom. In the fifth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the sixth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the seventh O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the eighth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the ninth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the tenth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the eleventh O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the twelfth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one As atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the seventeenth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the eighteenth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As tetrahedra. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Mn and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Mn8O24 by Materials Project

La7Mn8O24 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form distorted LaO8 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and edges with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.59 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.78 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.77 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO8 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–3.01 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.05 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.06 Å. There are eight 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 corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 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 six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn19Fe17O48 by Materials Project

Mn19Fe17O48 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.18 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn site, Mn is bonded to four O 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 56–62°. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. In the fifth Mn site, Mn is bonded to four O 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 55–61°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the eighth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are one shorter (2.06 Å) and three longer (2.09 Å) Mn–O bond lengths. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.22 Å) Mn–O bond lengths. In the tenth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.07 Å) and three longer (2.10 Å) Mn–O bond lengths. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O 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 2.04–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe site, Fe is bonded to six O 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 2.03–2.08 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the second O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the sixth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mn and one Fe atom. In the eighth O site, O is bonded to one Mn and three Fe atoms to form distorted corner-sharing OMnFe3 trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Fe atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the twelfth O site, O is bonded to two Mn and two equivalent Fe atoms to form distorted OMn2Fe2 trigonal pyramids that share corners with four OMnFe3 tetrahedra and a cornercorner with one OMn2Fe2 trigonal pyramid. In the thirteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O site, O is bonded to one Mn and three Fe atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Mn and three Fe atoms. In the sixteenth O site, O is bonded to two Mn and two Fe atoms to form distorted OMn2Fe2 tetrahedra that share corners with four OMn2Fe2 tetrahedra, corners with two OMn2Fe2 trigonal pyramids, and edges with two OMnFe3 tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mn and two equivalent Fe atoms. In the eighteenth O site, O is bonded to one Mn and three Fe atoms to form distorted OMnFe3 trigonal pyramids that share corners with seven OMn2Fe2 tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, and edges with two equivalent OMn2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8O13F3 by Materials Project

Mn8O13F3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. The Mn–F bond length is 2.02 Å. In the second Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. The Mn–F bond length is 2.12 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. The Mn–F bond length is 2.04 Å. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. The Mn–F bond length is 2.06 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. The Mn–F bond length is 2.15 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are one shorter (2.03 Å) and one longer (2.12 Å) Mn–F bond lengths. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–O bond distances ranging from 1.87–1.96 Å. The Mn–F bond length is 2.01 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. The Mn–F bond length is 2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.62+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.62+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8Fe11O32 by Materials Project

Li5Mn8Fe11O32 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. 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 six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the third O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with three OMnFe3 tetrahedra and an edgeedge with one OLiMnFe2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OLiMnFe2 tetrahedra, corners with two OLiMnFe2 trigonal pyramids, and an edgeedge with one OMnFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with six OMnFe3 tetrahedra and an edgeedge with one OLiMnFe2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn+3.25+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OMnFe3 tetrahedra, corners with four OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with three equivalent OMnFe3 tetrahedra, corners with three OMnFe3 trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with five OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share a cornercorner with one OMnFe3 tetrahedra, corners with five OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 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 four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third 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 2.03–2.61 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.22 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.25 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.34 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.35 Å. There are eight 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 1.38–1.41 Å. In the second 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 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 1.36–1.41 Å. In the fourth 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 1.36–1.42 Å. 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 1.36–1.43 Å. In the sixth 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 seventh 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 eighth 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 1.37–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and corners with two equivalent OLi2MnB trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗