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DOE OSTI2020

Materials Data on Li8Mn7Fe(PO4)12 by Materials Project

Li8Mn7Fe(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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 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 1.91–1.97 Å. In the fourth 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 1.95–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.94 Å) and three longer (1.98 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 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 FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ 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 1.89–2.01 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.07 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.57+ site, Mn+3.57+ 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 1.91–2.09 Å. In the fifth Mn+3.57+ site, Mn+3.57+ 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 1.88–2.08 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.57+ site, Mn+3.57+ 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 1.91–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.08 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 FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 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 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 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+3.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn11O24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La5Mn9CuO30 by Materials Project

Sr5La5Mn9CuO30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–3.02 Å. In the second 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 2.50–3.07 Å. In the third 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 2.50–3.04 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 2.47–2.79 Å. In the fifth 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 2.49–3.06 Å. There are nine inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Cu–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, one Mn+3.67+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Mn+3.67+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Mn+3.67+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn+3.67+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.67+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Mn+3.67+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three La3+, and two Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Mn22Cr3Cu3O56 by Materials Project

Li14Cr3Mn22Cu3O56 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.00 Å) and one longer (2.05 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the fourteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Mn–O bond length. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.11 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.10 Å) Cu–O bond lengths. There are forty-two inequivalent O sites. In the first O site, O is bonded to one Li, one Cr, and two Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Cr, one Mn, and one Cu atom. In the fourth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted corner-sharing OLiMn2Cr trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Mn, and one Cu atom. In the sixth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the seventh O site, O is bonded to one Li, one Cr, and two Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with seven OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the eighth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with six OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the tenth O site, O is bonded to one Li, two equivalent Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two equivalent OLiMn2Cu trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the twelfth O site, O is bonded to one Li, two Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two OLiMn2Cu trigonal pyramids. In t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn11Cu7O24 by Materials Project

Mn11Cu7O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. There are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.14 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Cu–O bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the sixth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the tenth O2- site, O2- is bonded to two Mn+3.36+ and two Cu+1.57+ atoms to form distorted corner-sharing OMn2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the fifteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twentieth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn23(BC)3 by Materials Project

Mn23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent B atoms. The Mn–Mn bond length is 2.36 Å. All Mn–B bond lengths are 2.10 Å. In the second Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two equivalent C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.12 Å. Both Mn–C bond lengths are 2.06 Å. In the third Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent C atoms. The Mn–Mn bond length is 2.37 Å. All Mn–C bond lengths are 2.07 Å. In the fourth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, two equivalent B, and one C atom. The Mn–Mn bond length is 2.38 Å. Both Mn–B bond lengths are 2.11 Å. The Mn–C bond length is 2.04 Å. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent B atoms. The Mn–Mn bond length is 2.46 Å. Both Mn–B bond lengths are 2.10 Å. In the sixth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn, one B, and one C atom. The Mn–Mn bond length is 2.53 Å. The Mn–B bond length is 2.10 Å. The Mn–C bond length is 2.08 Å. In the seventh Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent C atoms. The Mn–Mn bond length is 2.58 Å. Both Mn–C bond lengths are 2.09 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn and three equivalent B atoms. All Mn–B bond lengths are 2.77 Å. In the ninth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. In the tenth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. B is bonded in a 8-coordinate geometry to nine Mn atoms. C is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La3Mn8(O2F)8 by Materials Project

Sr5La3Mn8(O2F)8 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. There are a spread of Sr–F bond distances ranging from 2.67–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. The Sr–F bond length is 2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. There are a spread of Sr–F bond distances ranging from 2.52–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. There are a spread of Sr–F bond distances ranging from 2.47–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Sr–O bond length is 2.46 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.98 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–2.53 Å. The La–F bond length is 2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are one shorter (2.68 Å) and one longer (2.79 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) La–F bond lengths. There are eight inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. The Mn–F bond length is 2.29 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fourth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–F bond lengths. In the fifth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. The Mn–F bond length is 2.13 Å. In the seventh Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.16 Å. In the eighth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. Both Mn–F bond lengths are 2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+2.62+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+2.62+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La2Mn8(O3F)6 by Materials Project

Sr5La2Mn8(O3F)6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. There are one shorter (2.66 Å) and one longer (2.72 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. There are a spread of Sr–F bond distances ranging from 2.64–3.04 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Sr–F bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.89 Å. There are a spread of La–F bond distances ranging from 2.58–2.99 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. There are one shorter (2.56 Å) and one longer (2.79 Å) La–F bond lengths. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Mn–F bond lengths. In the second Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. The Mn–F bond length is 2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.07 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–F bond lengths. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.11 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.04 Å) Mn–F bond lengths. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. The Mn–F bond length is 2.11 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. 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 distorted bent 150 degrees geometry to two equivalent Sr2+ and two Mn+3.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mn7V(PO4)12 by Materials Project

Li12VMn7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. 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 1.95–2.01 Å. In the fifth 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 1.97–2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.52 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the eighth 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 1.98–2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eleventh 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 1.99–2.15 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.48 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.27 Å. There are seven inequivalent Mn+2.71+ sites. In the first Mn+2.71+ site, Mn+2.71+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.48 Å. In the second Mn+2.71+ site, Mn+2.71+ 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 1.89–2.18 Å. In the third Mn+2.71+ site, Mn+2.71+ 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 1.88–2.22 Å. In the fourth Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.24 Å. In the fifth Mn+2.71+ site, Mn+2.71+ 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 1.88–2.17 Å. In the sixth Mn+2.71+ site, Mn+2.71+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.50 Å. In the seventh Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.47 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.71+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.71+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.71+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.71+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.71+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.71+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.71+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.71+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.71+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.71+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.71+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.71+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.71+, and one P5+ atom. In the fortieth O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the forty-first O2- site, O2- is bonded to two Li1+, one Mn+2.71+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Mn8Si7(H5O16)3 by Materials Project

Ca12Mn8Si7(H5O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.65 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.93 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two H and six O atoms. There are one shorter (2.45 Å) and one longer (2.74 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. In the fifth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.43 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.48 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.47 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.53 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.46 Å. In the eleventh Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.75 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.67–1.80 Å. In the second Mn site, Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the third Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.03 Å. In the fourth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with two SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–1.96 Å. In the fifth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.51 Å. In the sixth Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.99 Å. In the seventh Mn site, Mn is bonded to four O atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.12 Å. In the eighth Mn site, Mn is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.09 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one MnO5 square pyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.76 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.56 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ca, one Mn, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Mn and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ca, one Mn, and one H atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ca, one Si, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one Mn atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one Mn atom. In the fourteenth O site, O is bonded to two Ca, one Mn, and one Si atom to form distorted edge-sharing OCa2MnSi trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mn, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Si atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one Si atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Si atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the thirty-fifth O site, O is bonded to two Ca, one Si, and one H atom to form distorted corner-sharing OCa2SiH trigonal pyramids. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one H atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Mn, and one Si atom. In the fortieth O site, O is bonded to three Ca and one Mn atom to form distorted corner-sharing OCa3Mn tetrahedra. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn10Cr6O32 by Materials Project

Li7Cr6Mn10O32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cr–O bond lengths. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the fifth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the sixth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ 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 CrO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with eight OLiMnCr2 trigonal pyramids, an edgeedge with one OLiMn2Cr tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+2.10+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMn2Cr trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with five OLiMn2Cr tetrahedra and corners with seven OLiMnCr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with nine OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Gd3Mn23 by Materials Project

Gd3Pr3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.94–3.11 Å. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.96–3.18 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Gd, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.67 Å. In the second Mn site, Mn is bonded to two equivalent Gd, two equivalent Pr, and eight Mn atoms to form a mixture of face and corner-sharing MnPr2Gd2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.72 Å. In the third Mn site, Mn is bonded to two equivalent Gd, two equivalent Pr, and eight Mn atoms to form a mixture of face and corner-sharing MnPr2Gd2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–2.71 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Gd and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.50–2.96 Å. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to one Gd, two equivalent Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.98 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. The Mn–Mn bond length is 2.56 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Gd, one Pr, and ten Mn atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. In the ninth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Gd and nine Mn atoms. All Mn–Mn bond lengths are 2.50 Å. In the tenth Mn site, Mn is bonded to one Gd, two equivalent Pr, and nine Mn atoms to form a mixture of distorted face and corner-sharing MnPr2GdMn9 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. In the eleventh Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form a mixture of face and corner-sharing MnPr3Mn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Th3Mn23 by Materials Project

Th3Y3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.92–3.14 Å. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.08 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Th, one Y, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.98 Å. In the second Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.49–2.69 Å. In the third Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.65 Å. In the fourth Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form a mixture of face and corner-sharing MnTh3Mn9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.57 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded in a distorted q6 geometry to one Th, two equivalent Y, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.62 Å. In the sixth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Y and nine Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the seventh Mn site, Mn is bonded to two equivalent Th, one Y, and nine Mn atoms to form a mixture of face and corner-sharing MnYTh2Mn9 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.57 Å) Mn–Mn bond lengths. In the eighth 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 2.51–2.64 Å. In the ninth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Th and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 10-coordinate geometry to one Th, two equivalent Y, and ten Mn atoms. The Mn–Mn bond length is 3.00 Å. In the eleventh Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Y and ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Tm3Mn23 by Materials Project

Tm3Pr3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Tm–Mn bond distances ranging from 2.87–3.15 Å. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.95–3.18 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Tm, two equivalent Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.91 Å. In the second Mn site, Mn is bonded to two equivalent Tm, two equivalent Pr, and eight Mn atoms to form a mixture of corner and face-sharing MnPr2Tm2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.73 Å. In the third Mn site, Mn is bonded to two equivalent Tm, two equivalent Pr, and eight Mn atoms to form a mixture of corner and face-sharing MnPr2Tm2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. In the fourth Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr3Mn9 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.70 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded to two equivalent Tm, one Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPrTm2Mn9 cuboctahedra. There are two shorter (2.47 Å) and three longer (2.70 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded to three equivalent Tm and nine Mn atoms to form a mixture of distorted corner and face-sharing MnTm3Mn9 cuboctahedra. All Mn–Mn bond lengths are 2.46 Å. In the seventh Mn site, Mn is bonded in a distorted q6 geometry to one Tm, two equivalent Pr, and nine Mn atoms. There are two shorter (2.43 Å) and one longer (2.69 Å) Mn–Mn bond lengths. In the eighth 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 2.43–2.56 Å. In the ninth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Tm, one Pr, and ten Mn atoms. The Mn–Mn bond length is 2.87 Å. In the eleventh Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Tm and ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La3Mn8(O5F)4 by Materials Project

Sr5La3Mn8(O5F)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.20 Å. There are a spread of Sr–F bond distances ranging from 2.62–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.51–3.21 Å. The Sr–F bond length is 2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are one shorter (2.55 Å) and one longer (3.11 Å) Sr–F bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. There are one shorter (2.53 Å) and one longer (2.86 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.88 Å. There are one shorter (2.53 Å) and one longer (2.89 Å) Sr–F bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.45–2.69 Å. The La–F bond length is 2.67 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.43–2.76 Å. The La–F bond length is 2.63 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–3.01 Å. The La–F bond length is 2.70 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.14 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Mn–F bond lengths. In the third Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. The Mn–F bond length is 2.13 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. The Mn–F bond length is 2.13 Å. In the fifth 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 13–23°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–F bond lengths. In the seventh 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 13–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. The Mn–F bond length is 2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.12+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.12+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+3.12+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.12+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.12+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.12+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and two Mn+3.12+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn5(FeO6)2 by Materials Project

Li2Mn5(FeO6)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. There are ten inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ 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 equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.22 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the sixth Mn+3.20+ site, Mn+3.20+ 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 equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the seventh Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.23 Å. In the eighth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the ninth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the tenth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. There are four 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 FeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 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, and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8TiMn7(PO4)12 by Materials Project

Li8TiMn7(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 1.92–1.99 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 1.94–2.00 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 1.95–2.00 Å. In the fourth 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 1.91–1.99 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 1.92–1.97 Å. In the sixth 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 1.94–2.04 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 1.95–2.00 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 TiO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.04 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 and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.13 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 1.90–2.05 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 1.89–2.12 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 and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.03 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 an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.15 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 1.92–2.13 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 TiO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. 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 28–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 28–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 13–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 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 corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 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 11–44°. 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 TiO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 11–44°. 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 3-coordinate 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 Ti4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate 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 linear geometry to one Ti4+ 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 distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, 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 thi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 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 a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. There are nine inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.29 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted 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 2.04–2.27 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.39 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the seventh Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.27 Å. In the eighth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.22 Å. In the ninth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. There are nine 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 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 1.37–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom.

36 MATERIALS SCIENCE↗