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DOE OSTI2020

Materials Data on LiFeO2 by Materials Project

LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.07 Å) and two longer (2.36 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeO2 by Materials Project

LiFeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.13 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5O8 by Materials Project

LiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Li–O bond lengths are 2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe5O8 by Materials Project

Li3Fe5O8 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmcm 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 two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.09 Å) and two longer (2.19 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 2.08–2.23 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 2.12–2.18 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Fe+2.60+ atoms to form OLi2Fe4 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Fe+2.60+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.60+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fourth O2- site, O2- is bonded to two Li1+ and four Fe+2.60+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to two Li1+ and four Fe+2.60+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the sixth O2- site, O2- is bonded to two Li1+ and four Fe+2.60+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Fe+2.60+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5O8 by Materials Project

LiFe5O8 is Spinel-like structured and 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 six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. There are forty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.88–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.83–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There is one shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.99 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.84–1.99 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the twenty-third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the twenty-fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the twenty-sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the twenty-seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twenty-eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the twenty-ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the thirtieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the thirty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the thirty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the thirty-third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the thirty-fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the thirty-fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. In the thirty-sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(FeO2)5 by Materials Project

Li2(FeO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with five FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Li–O bond distances ranging from 2.04–2.36 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Fe–O bond distances ranging from 1.80–2.25 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Li and four Fe atoms to form a mixture of edge and corner-sharing OLiFe4 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two equivalent Fe atoms. In the third O site, O is bonded in a see-saw-like geometry to four Fe atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(FeO2)3 by Materials Project

Li2(FeO2)3 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 six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.19 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the third O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fourth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the sixth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the eighth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the tenth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eleventh O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the twelfth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe7O15 by Materials Project

Li6Fe7O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Fe–O bond distances ranging from 1.98–2.21 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with four OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 square pyramid, edges with four OLi3Fe3 octahedra, and edges with seven OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–13°. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with five OLi3Fe2 square pyramids, edges with seven OLi4Fe2 octahedra, and an edgeedge with one OLi3Fe2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with five OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with five OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with four OLi4Fe2 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with four OLi3Fe3 octahedra, and edges with seven OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with four OLi3Fe3 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with four OLi4Fe2 octahedra, and edges with seven OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the eighth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with four OLi3Fe3 octahedra, a cornercorner with one OLi3Fe2 square pyramid, edges with four OLi3Fe3 octahedra, and edges with seven OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–17°. In the ninth O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with five OLi2Fe3 square pyramids, edges with seven OLi3Fe3 octahedra, and an edgeedge with one OLi3Fe2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eleventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi4Fe2 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with three OLi3Fe3 octahedra, and edges with five OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the thirteenth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi3Fe3 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with three OLi4Fe2 octahedra, and edges with five OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe11O16 by Materials Project

Li5Fe11O16 is Caswellsilverite-like structured and 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 six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. There are eleven inequivalent Fe+2.45+ sites. In the first Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the second Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the third Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 2.06–2.18 Å. In the fifth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.07–2.17 Å. In the sixth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the seventh Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the eighth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the ninth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the tenth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. In the eleventh Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form OLiFe5 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe+2.45+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form OLiFe5 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form OLiFe5 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the twelfth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the thirteenth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the fifteenth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Fe+2.45+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3O10 by Materials Project

Li2Fe3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Fe–O bond distances ranging from 1.85–1.91 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Fe–O bond distances ranging from 1.72–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the third O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeO4 by Materials Project

Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share corners with six equivalent OLi5Fe octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share corners with six equivalent OLi5Fe octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe5O12 by Materials Project

Li9Fe5O12 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, edges with six FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.22–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.36 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with six OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with three OLi3Fe2 trigonal bipyramids, edges with four OLi3Fe3 octahedra, and an edgeedge with one OLi2Fe3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–86°. In the second O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi3Fe2 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the third O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi3Fe2 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two OLi3Fe3 octahedra, corners with six OLi4Fe2 pentagonal pyramids, corners with three OLi3Fe2 trigonal bipyramids, edges with four OLi4Fe2 pentagonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two OLi3Fe3 octahedra, corners with six OLi4Fe2 pentagonal pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with four OLi4Fe2 pentagonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the eighth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with six OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with four OLi3Fe3 octahedra, and an edgeedge with one OLi2Fe3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–86°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li21(FeO4)4 by Materials Project

Li21(FeO4)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.85–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.11 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) Li–O bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.07 Å) Li–O bond lengths. There are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. All Fe–O bond lengths are 1.93 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with thirteen LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe+2.75+ atom to form distorted OLi5Fe octahedra that share corners with two OLi5Fe octahedra, corners with two equivalent OLi6Fe pentagonal bipyramids, corners with two OLi5Fe pentagonal pyramids, an edgeedge with one OLi5Fe octahedra, edges with two OLi6Fe pentagonal bipyramids, and edges with three OLi5Fe pentagonal pyramids. The corner-sharing octahedra tilt angles range from 64–67°. In the second O2- site, O2- is bonded to five Li1+ and one Fe+2.75+ atom to form distorted OLi5Fe octahedra that share corners with two OLi5Fe octahedra, corners with four OLi5Fe pentagonal pyramids, an edgeedge with one OLi5Fe octahedra, edges with two OLi6Fe pentagonal bipyramids, and edges with three OLi5Fe pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the third O2- site, O2- is bonded to five Li1+ and one Fe+2.75+ atom to form distorted OLi5Fe pentagonal pyramids that share corners with three OLi5Fe octahedra, a cornercorner with one OLi6Fe pentagonal bipyramid, edges with two equivalent OLi5Fe octahedra, edges with three OLi6Fe pentagonal bipyramids, and edges with two OLi5Fe pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–64°. In the fourth O2- site, O2- is bonded to five Li1+ and one Fe+2.75+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi5Fe octahedra, a cornercorner with one OLi6Fe pentagonal bipyramid, corners with four OLi5Fe pentagonal pyramids, edges with two OLi5Fe octahedra, an edgeedge with one OLi6Fe pentagonal bipyramid, and edges with three OLi5Fe pentagonal pyramids. The corner-sharing octahedral tilt angles are 68°. In the fifth O2- site, O2- is bonded to six Li1+ and one Fe+2.75+ atom to form distorted OLi6Fe pentagonal bipyramids that share a cornercorner with one OLi5Fe octahedra, corners with two OLi5Fe pentagonal pyramids, edges with two OLi5Fe octahedra, edges with four OLi6Fe pentagonal bipyramids, and edges with three OLi5Fe pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. In the sixth O2- site, O2- is bonded to five Li1+ and one Fe+2.75+ atom to form distorted OLi5Fe pentagonal pyramids that share corners with three OLi5Fe octahedra, a cornercorner with one OLi6Fe pentagonal bipyramid, edges with four OLi5Fe octahedra, an edgeedge with one OLi6Fe pentagonal bipyramid, and edges with two OLi5Fe pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–63°. In the seventh O2- site, O2- is bonded to five Li1+ and one Fe+2.75+ atom to form distorted OLi5Fe pentagonal pyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, edges with two OLi6Fe pentagonal bipyramids, and edges with two OLi5Fe pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–60°. In the eighth O2- site, O2- is bonded to six Li1+ and one Fe+2.75+ atom to form distorted OLi6Fe pentagonal bipyramids that share corners with two equivalent OLi5Fe octahedra, a cornercorner with one OLi6Fe pentagonal bipyramid, edges with three OLi5Fe octahedra, edges with three equivalent OLi6Fe pentagonal bipyramids, and edges with three OLi5Fe pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe5O9 by Materials Project

Li3Fe5O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with six OLi2Fe2 tetrahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, corners with two equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with five OLi2Fe2 tetrahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with three equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with five OLi2Fe2 tetrahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, a cornercorner with one OLiFe3 trigonal pyramid, and an edgeedge with one OLi2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with six OLi2Fe2 tetrahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with two equivalent OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe2 tetrahedra, and edges with two equivalent OLi3Fe2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeO3 by Materials Project

Li3FeO3 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 1.98–2.10 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 2.00–2.07 Å. Fe3+ is bonded to four O2- atoms to form distorted corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with six equivalent OLi3Fe tetrahedra and edges with six OLi4Fe2 octahedra. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form corner-sharing OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with six equivalent OLi3Fe tetrahedra and edges with six OLi4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe2O5 by Materials Project

Li4Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with three equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 42°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi3Fe2 trigonal bipyramid, a cornercorner with one OLiFe3 trigonal pyramid, edges with two equivalent OLi5Fe octahedra, an edgeedge with one OLi3Fe2 trigonal bipyramid, and an edgeedge with one OLiFe3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share a cornercorner with one OLi5Fe octahedra, corners with three equivalent OLi3Fe2 trigonal bipyramids, corners with two equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(FeO2)9 by Materials Project

Li4(FeO2)9 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 five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–75°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the second Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.19–2.26 Å. In the third Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.16–2.27 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–72°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–72°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the sixth Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. In the seventh Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.20–2.28 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–73°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 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 LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 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, edges with six FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with four 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 1.92–2.00 Å. In the eighth Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the twelfth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.56 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the seventeenth Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.50 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 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 four Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Fe atoms. In the fourth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 trigonal bipyramids that share corners with four OLiFe3 tetrahedra and edges with two equivalent OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Li and three Fe atoms. In the sixth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with four OLi2Fe3 trigonal bipyramids. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. 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 in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the fifteenth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with four OLi2Fe3 trigonal bipyramids. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two equivalent Li and three Fe atoms. In the seventeenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 trigonal bipyramids that share corners with four OLiFe3 tetrahedra and edges with two equivalent OLi2Fe3 trigonal bipyramids. In the eighteenth O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Fe atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 trigonal bipyramids that share corners with four OLiFe3 tetrahedra, corners with two equivalent OLi2Fe3 trigonal bipyramids, and edges with three OLi2Fe3 trigonal bipyramids. In the twenty-third 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 OLi2Fe3 trigonal bipyramids, edges with two equivalent OLiFe3 tetrahedra, and edges with three OLi2Fe3 trigonal bipyramids. In the twenty-fourth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra, corners with four OLi2Fe3 trigonal bipyramids, and edges with two equivalent OLi2Fe3 trigonal bipyramids. In the twenty-fifth O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the thirty-first O site, O is bonded in a distorted trigonal plan

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.78–1.95 Å. There are four 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 FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 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 three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 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 equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the third 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 fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh 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 eighth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗