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DOE OSTI2020

Materials Data on Li2Ti2Fe3O10 by Materials Project

Li2Ti2Fe3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two FeO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–76°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with three equivalent TiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of Fe–O bond distances ranging from 1.97–2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Li, one Ti, and three Fe atoms to form OLiTiFe3 square pyramids that share a cornercorner with one OLiTiFe3 square pyramid, corners with two equivalent OLi2Ti2 tetrahedra, an edgeedge with one OLiTiFe3 square pyramid, an edgeedge with one OLi2Ti2 tetrahedra, and edges with three equivalent OLiTiFe2 trigonal pyramids. In the second O site, O is bonded to two equivalent Li and two equivalent Ti atoms to form distorted OLi2Ti2 tetrahedra that share corners with two equivalent OLiTiFe3 square pyramids, corners with two equivalent OLiTiFe2 trigonal pyramids, an edgeedge with one OLiTiFe3 square pyramid, edges with two equivalent OLi2Ti2 tetrahedra, and an edgeedge with one OLiTiFe2 trigonal pyramid. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Ti and three Fe atoms. In the fourth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, edges with three equivalent OLiTiFe3 square pyramids, and an edgeedge with one OLi2Ti2 tetrahedra. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Fe atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiFeO4 by Materials Project

Li2FeTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.22–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe2+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Fe2+ atom to form OLi3Ti2Fe octahedra that share corners with six equivalent OLi3Ti2Fe octahedra and edges with twelve OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiFeO4 by Materials Project

Li2FeTiO4 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 LiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.73 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.73 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.82–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with eight OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with eight OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Fe2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Fe2+ atoms to form distorted OLi3TiFe2 octahedra that share corners with four equivalent OLi3TiFe2 octahedra and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Fe2+ atoms to form distorted OLi3TiFe2 octahedra that share corners with four equivalent OLi3TiFe2 octahedra and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with eight OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4TiFe3O8 by Materials Project

LiTiO2(LiFeO2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three LiFeO2 ribbons oriented in the (0, 1, 1) direction and one LiTiO2 ribbon oriented in the (0, 1, 1) direction. In each LiFeO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.41 Å. Fe+2.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.64 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Fe+2.67+ atom. In the LiTiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.39 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTiFeO4 by Materials Project

LiFeTiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OLi2Ti2Fe square pyramid, corners with two equivalent OTiFe3 trigonal pyramids, edges with two equivalent OLi2Ti2Fe square pyramids, and edges with two equivalent OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLi2Ti2Fe square pyramids that share a cornercorner with one OTiFe3 trigonal pyramid, edges with two equivalent OLi2Ti2Fe square pyramids, and edges with two equivalent OTiFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti3Fe5O16 by Materials Project

Li4Ti3Fe5O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.79–2.01 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three 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 third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the second O site, O is bonded to one Li, two Ti, and one Fe atom to form distorted OLiTi2Fe tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two OLiTiFe2 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the fourth O site, O is bonded to one Li, two Ti, and one Fe atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the seventh O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two OLiTiFe2 tetrahedra. In the eighth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two OLiTiFe2 tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the eleventh O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTiFe2 tetrahedra and edges with two OLiFe3 tetrahedra. In the twelfth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTiFe2 tetrahedra and edges with two OLiFe3 tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fifteenth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Ti2FeO6 by Materials Project

Li3Ti2FeO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3Ti2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, one Ti3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiFe3O8 by Materials Project

Li2TiFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ti–O bond lengths are 1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiTiFe2 trigonal pyramids. In the second O site, O is bonded to one Li, one Ti, and two equivalent Fe atoms to form a mixture of distorted corner and edge-sharing OLiTiFe2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3TiFe3O8 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 Li2TiFe2O5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti3FeO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiFe2O5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti4Fe5O18 by Materials Project

Li4Ti4Fe5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Li–O bond distances ranging from 2.12–2.45 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.51 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–79°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.47 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.47 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–75°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O 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 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti site, Ti is bonded to six O 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 1.93–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O 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 50°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti site, Ti is bonded to six O 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 octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti site, Ti is bonded to six O 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 1.92–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti site, Ti is bonded to six O 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 octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.59 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four 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 1.99–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the tenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the fourth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2TiFe2 trigonal bipyramids. In the fifth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded to two Li, one Ti, and two equivalent Fe atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 trigonal bipyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two equivalent Fe atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with two equivalent OLi2Fe3 square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2Fe3 square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the sixteenth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with five OLi2TiFe2 trigonal bipyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti3 trigonal bipyramids. In the twenty-third O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 tr

36 MATERIALS SCIENCE↗

DOE OSTI2020