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DOE OSTI2020

Materials Data on Li3NbFe3O8 by Materials Project

Li3NbFe3O8 crystallizes in the triclinic P-1 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 NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the second 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 NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.21–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.23–2.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.05 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent NbO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Fe+2.67+ atoms to form OLi2Fe3 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3NbFe2 octahedra, and edges with four OLi2NbFe2 square pyramids. In the second O2- site, O2- is bonded to three Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi3NbFe2 octahedra that share corners with six equivalent OLi3NbFe2 octahedra and edges with twelve OLi2NbFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3NbFe2 octahedra, and edges with four OLi2NbFe2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3NbFe2 octahedra, and edges with four OLi2NbFe2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Fe3O10 by Materials Project

Li4Nb2Fe3O10 crystallizes in the triclinic P-1 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 NbO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Li–O bond distances ranging from 2.11–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one NbO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Fe–O bond distances ranging from 2.06–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb+3.50+, and one Fe3+ atom to form OLi3NbFe square pyramids that share corners with three OLi2NbFe3 octahedra, corners with six OLi2NbFe2 square pyramids, edges with four OLi2NbFe3 octahedra, and edges with four OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 10–18°. In the second O2- site, O2- is bonded to two Li1+, one Nb+3.50+, and two Fe3+ atoms to form OLi2NbFe2 square pyramids that share corners with two OLi2NbFe3 octahedra, corners with seven OLi3NbFe square pyramids, edges with six OLi2NbFe3 octahedra, and edges with two OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Nb+3.50+ atoms to form distorted OLi3Nb2 square pyramids that share corners with three OLi2NbFe3 octahedra, corners with six OLi3NbFe square pyramids, edges with three OLi2NbFe3 octahedra, and edges with five OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Nb+3.50+, and three Fe3+ atoms to form OLi2NbFe3 octahedra that share corners with two OLi2NbFe3 octahedra, corners with four OLi3NbFe square pyramids, edges with six OLi2NbFe3 octahedra, and edges with six OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to two Li1+, one Nb+3.50+, and three Fe3+ atoms to form OLi2NbFe3 octahedra that share corners with two OLi2NbFe3 octahedra, corners with four OLi3NbFe square pyramids, edges with five OLi2NbFe3 octahedra, and edges with seven OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb2Fe3O16 by Materials Project

Li7Nb2Fe3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four LiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–O bond distances ranging from 1.83–2.25 Å. There are three 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 NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.81–2.02 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.85–2.13 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom. In the second O site, O is bonded to three Li and one Nb atom to form distorted OLi3Nb tetrahedra that share corners with two equivalent OLi3Fe tetrahedra, corners with three OLi2NbFe trigonal pyramids, and edges with two OLi2NbFe trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one Fe atom. In the fourth O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with two equivalent OLi3Nb tetrahedra and corners with four OLi2NbFe trigonal pyramids. In the fifth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 tetrahedra that share corners with four OLi2NbFe tetrahedra and corners with three equivalent OLi2Fe2 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom. In the seventh O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe trigonal pyramids that share corners with three OLi3Nb tetrahedra, corners with two OLi2NbFe trigonal pyramids, an edgeedge with one OLi3Nb tetrahedra, and an edgeedge with one OLi2NbFe trigonal pyramid. In the eighth O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe trigonal pyramids that share corners with three OLi3Nb tetrahedra, corners with two OLi2NbFe trigonal pyramids, an edgeedge with one OLi3Nb tetrahedra, and an edgeedge with one OLi2NbFe trigonal pyramid. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one Nb atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Nb, and two Fe atoms. In the eleventh O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe tetrahedra that share corners with three OLi2Fe2 tetrahedra, an edgeedge with one OLi2NbFe tetrahedra, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twelfth O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe tetrahedra that share corners with three OLi2Fe2 tetrahedra, an edgeedge with one OLi2NbFe tetrahedra, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the thirteenth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with four OLi3Nb tetrahedra, corners with two OLi2NbFe trigonal pyramids, and edges with two OLi2NbFe tetrahedra. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Nb, and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbFe3O8 by Materials Project

Li3NbFe3O8 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 six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.22–2.30 Å. In the second 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 NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.16 Å) and two longer (2.19 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.10 Å) and four longer (2.20 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2NbFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2NbFe2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and two equivalent Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2NbFe2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Nb2Fe5O12 by Materials Project

Li5Nb2Fe5O12 is Caswellsilverite-derived 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 a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.02–2.08 Å. In the second Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.17 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 FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the tenth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NbFe3O8 by Materials Project

Li2NbFe3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent FeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There is one shorter (1.83 Å) and three longer (2.01 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.97 Å) and three longer (2.13 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Fe3+ atoms to form distorted OLiNbFe2 tetrahedra that share corners with four OLiNbFe2 tetrahedra, a cornercorner with one OLiFe3 trigonal pyramid, edges with two equivalent OLiNbFe2 tetrahedra, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form OLiFe3 tetrahedra that share corners with six equivalent OLiNbFe2 tetrahedra and corners with three equivalent OLiFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbFeO4 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 Li5Nb2Fe3O10 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 Li3Nb4FeO12 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 Li5Nb2Fe3O10 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 Li6NbFe5O12 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↗