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DOE OSTI2020

Materials Data on Li4Ti3Mn2Fe3O16 by Materials Project

Li4Ti3Mn2Fe3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.99–2.31 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+3.50+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two equivalent OLiTiMnFe tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiTiMnFe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.50+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti2Mn3Fe3O16 by Materials Project

Li4Ti2Mn3Fe3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.80–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.79–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 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 two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Fe3+ atoms to form distorted OLiTiFe2 tetrahedra that share corners with three OLiMnFe2 tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, an edgeedge with one OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Fe3+ atoms to form OLiMnFe2 tetrahedra that share corners with four OLiTiFe2 tetrahedra and corners with two equivalent OLiTiMnFe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Fe3+ atom to form OLiMn2Fe tetrahedra that share corners with four OLiTiMnFe tetrahedra and corners with two equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiTiFe2 tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, an edgeedge with one OLiTiFe2 tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom to form distorted OLiTiMnFe trigonal pyramids that share corners with four OLiTiFe2 tetrahedra and edges with two OLiTiMnFe tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiMn2Fe tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, an edgeedge with one OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiMn2Fe tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, an edgeedge with one OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.67+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with four OLiMn2Fe tetrahedra and edges with two OLiTiMnFe tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti3Mn3(FeO8)2 by Materials Project

Li4Ti3Mn3(FeO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.15 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 two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 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 FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe+2.50+ atom to form distorted OLiTi2Fe tetrahedra that share corners with three OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, an edgeedge with one OLiTiMnFe tetrahedra, and edges with two OLiTiMnFe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.67+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with five OLiTi2Mn tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, edges with two OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.67+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Fe tetrahedra and corners with five OLiTi2Mn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.67+ atoms to form distorted corner-sharing OLiTiMn2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe trigonal pyramids that share corners with four OLiTi2Fe tetrahedra, edges with two OLiTiMnFe tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiTi2Fe tetrahedra, a cornercorner with one OLiTiMnFe trigonal pyramid, an edgeedge with one OLiTi2Fe tetrahedra, and edges with two OLiTiMnFe trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe+2.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe+2.50+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe trigonal pyramids that share corners with four OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, and edges with two OLiMn2Fe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiTiMnFe tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiTi2Mn trigonal pyramids, an edgeedge with one OLiMn2Fe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Fe+2.50+ atom to form distorted OLiMn2Fe tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiTi2Mn trigonal pyramids, an edgeedge with one OLiTiMnFe tetrahedra, and an edgeedge with one OLiTiMnFe trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+3.67+, and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti4Mn4FeO18 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4TiMn4(Fe2O9)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti3Mn4(FeO9)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti2Mn4(FeO6)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti2Mn3(Fe2O9)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti4Mn(Fe2O9)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti3Mn2(Fe2O9)2 by Materials Project

Li4Ti3Mn2(Fe2O9)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–76°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.30–2.75 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–78°. There are a spread of Li–O bond distances ranging from 2.12–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.67 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There is one shorter (1.96 Å) and four longer (2.01 Å) Fe–O bond length. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two equivalent Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two equivalent Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+4.50+, and one Fe+2.75+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+4.50+, and one Fe+2.75+ atom to form a mixture of corner and edge-sharing OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn+4.50+, and two equivalent Fe+2.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+4.50+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with two equivalent OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti4+, and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+4.50+, and one Fe+2.75+ atom to form a mixture of corner and edge-sharing OLi2Mn2Fe square pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms.

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