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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Fe3SbO8 by Materials Project

Li3Fe3SbO8 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 SbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.19–2.29 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 SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.16 Å) and two longer (2.19 Å) Li–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 SbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 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 SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.16 Å) and two longer (2.17 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–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 OLi2Fe2Sb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Fe+2.67+, and one Sb5+ atom to form OLi2Fe2Sb square pyramids that share corners with nine OLi2Fe2Sb square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Sb square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe+2.67+, and one Sb5+ atom to form OLi2Fe2Sb square pyramids that share corners with nine OLi2Fe2Sb square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Sb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2SbO6 by Materials Project

Li3Fe2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (2.03 Å) and four longer (2.37 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Fe–O bond distances ranging from 2.11–2.31 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (1.97 Å) and four longer (2.08 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Fe3+, and one Sb3+ atom to form a mixture of corner and edge-sharing OLi3Fe2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing OLi3FeSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe5SbO12 by Materials Project

Li4Fe5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.01–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.10 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb5+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with three OLi2Fe3 square pyramids, corners with five equivalent OLiFe2Sb trigonal pyramids, and edges with two equivalent OLiFe2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with five OLi2Fe3 square pyramids, corners with two equivalent OLiFe2Sb trigonal pyramids, and edges with seven OLi2Fe3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with five OLi2Fe3 square pyramids, corners with two equivalent OLiFe2Sb trigonal pyramids, and edges with seven OLi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe3(SbO5)2 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 Li5Fe3(SbO5)2 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↗