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DOE OSTI2020

Materials Data on LiMn3O6 by Materials Project

LiMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Li–O bond distances ranging from 1.98–2.52 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Li–O bond distances ranging from 2.02–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 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 three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 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 two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 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 two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 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 two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.20 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 1.89–2.14 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with three OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with three OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn6O12 by Materials Project

MgMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight MnO6 octahedra, edges with two MnO6 octahedra, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–O bond distances ranging from 1.99–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight MnO6 octahedra, edges with two MnO6 octahedra, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.53 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.48 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 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 two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 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 two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.50 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.55 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 two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.13 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are one shorter (2.02 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.08–2.15 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.13–2.21 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.25 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.96 Å) and one longer (2.03 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.09–2.11 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.24 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.11 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. There are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.24 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.23 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.08 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. There are ten 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 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. 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 1.35–1.41 Å. In the tenth 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. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. There are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.10 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.18 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.10 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are ten 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 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 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 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. 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 1.35–1.42 Å. In the tenth 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. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. There are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.25 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.25 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. There are ten 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 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. 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 1.35–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3FeCo2P3 by Materials Project

Mn3FeCo2P3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two Fe, four Co, and five P atoms. Both Mn–Fe bond lengths are 2.72 Å. There are two shorter (2.66 Å) and two longer (2.69 Å) Mn–Co bond lengths. There are a spread of Mn–P bond distances ranging from 2.43–2.53 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to one Fe, five Co, and five P atoms. The Mn–Fe bond length is 2.71 Å. There are a spread of Mn–Co bond distances ranging from 2.67–2.72 Å. There are a spread of Mn–P bond distances ranging from 2.44–2.52 Å. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the sixth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the seventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.51 Å. In the eighth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.53 Å. In the ninth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.53 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.51 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.52 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.24 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. In the third Fe site, Fe is bonded to four P atoms to form distorted corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. In the fourth Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.24 Å) Fe–P bond lengths. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the fourth Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.18–2.24 Å. In the sixth Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the seventh Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the eighth Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Mn, two Fe, and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to five Mn, two Fe, and two equivalent Co atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to five Mn and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2NdMn5O15 by Materials Project

Sr2Ca2NdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.06 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 and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ 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 5–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the third Mn+3.80+ site, Mn+3.80+ 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 3–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the seventh Mn+3.80+ site, Mn+3.80+ 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 4–24°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ 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 3–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSrCa2NdMn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O2- site, O2- is bonded to two Sr2+, two Ca2+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted corner-sharing OSr2CaNdMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted OSrCa2NdMn2 octahedra that share corners with two OSr2Ca2Mn2 octahedra and an edgeedge with one OSrCa2NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaNdMn5O15 by Materials Project

Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.97 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, a faceface with one SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.05 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 four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.91 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.72 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ 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 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fifth Mn+3.80+ site, Mn+3.80+ 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 3–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ 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 2–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the seventh Mn+3.80+ site, Mn+3.80+ 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 4–22°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ 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 2–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn12O24 by Materials Project

CaMn12O24 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.75 Å. There are twelve inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form corner-sharing OCaMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn3O6 by Materials Project

KMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.17 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.18 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. 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 edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.31 Å) Mn–O bond lengths. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded to one K1+ and three Mn+3.67+ atoms to form distorted edge-sharing OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn16O32 by Materials Project

KMn16O32 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) K–O bond lengths. There are twelve inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the ninth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the tenth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eleventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaNdMn5O15 by Materials Project

Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.66 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ 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 1–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the seventh Mn+3.80+ site, Mn+3.80+ 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 1–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted octahedral geometry to four Sr2+ and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn12Cu3O32 by Materials Project

Li9Mn12Cu3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Mn+4.08+ sites. In the first Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the second Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fourth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fifth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the sixth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the seventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eighth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the ninth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. In the tenth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the eleventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the twelfth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CuO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Cu–O bond distances ranging from 1.91–2.06 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Cu–O bond distances ranging from 1.92–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OMn3Cu trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with ten OMn3Cu trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with nine OLi2Mn2 trigonal pyramids, and edges with two OLiMn2Cu trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn+4.08+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with eight OLiMn3 trigonal pyramids and edges with two OLiMn2Cu trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with seven OLiMn3 trigonal pyramids and edges with three OMn3Cu trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with nine OLi2Mn2 trigonal pyramids, and edges with three OMn3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with seven OLiMn2Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Mn+4.08+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with seven OLiMn3 trigonal pyramids and edges with three OLiMn2Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with eight OLiMn2Cu trigonal pyramids and edges with three OMn3Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Cu trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLiMn2Cu trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OMn3Cu trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn+4.08+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with six OMn3Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Mn+4.08+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with eight OLiMn2Cu trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn12Ni4O31 by Materials Project

Li8Mn12Ni4O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with eight MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 55–66°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra, corners with seven MnO6 octahedra, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with eight MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, a cornercorner with one NiO5 square pyramid, corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two MnO6 octahedra, an edgeedge with one NiO5 square pyramid, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, a cornercorner with one NiO5 square pyramid, corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with two MnO5 square pyramids, corners with five LiO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are one shorter (2.08 Å) and five longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and edges with two OLiMn2Ni trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra and corners with five OLiMn2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with two OLiMn2Ni tetrahedra, corners with four OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra and corners with six OLiMn2Ni trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with five OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn2Ni trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with three OLiMn2Ni tetrahedra, corners with three OLiMn2Ni trigonal pyramids, and edges with three OLiMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.16 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.08–2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.98 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.10 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Mn–O bond lengths are 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.14–2.21 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. Both Mn–O bond lengths are 2.10 Å. There are two shorter (2.12 Å) and two longer (2.14 Å) Mn–F bond lengths. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.20 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–O bond lengths. There are two shorter (2.11 Å) and two longer (2.17 Å) Mn–F bond lengths. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 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 rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the seventh 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 1.94–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.69 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.24 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.25+ atoms. In the twelfth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2OF3 by Materials Project

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.14 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are one shorter (2.03 Å) and one longer (2.04 Å) Mn–O bond lengths. There are two shorter (2.06 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are one shorter (2.07 Å) and one longer (2.09 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.16 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.13 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–F bond distances ranging from 2.02–2.14 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. The Mn–O bond length is 1.94 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.13 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.12 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.

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