Materials Data on Li(Fe2O3)4 by Materials Project

Li(Fe2O3)4 is Spinel-like structured and crystallizes in the triclinic P1 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 FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the second 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 2.11–2.19 Å. There are sixteen inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent 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 1.90–1.96 Å. In the second Fe+2.88+ site, Fe+2.88+ 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 1.97–2.09 Å. In the third Fe+2.88+ site, Fe+2.88+ 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 2.06–2.19 Å. In the fourth Fe+2.88+ site, Fe+2.88+ 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 52–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the fifth Fe+2.88+ site, Fe+2.88+ 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 1.96–2.10 Å. In the sixth Fe+2.88+ site, Fe+2.88+ 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 1.95–2.11 Å. In the seventh Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent 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 1.90–1.98 Å. In the eighth Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the ninth Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the tenth Fe+2.88+ site, Fe+2.88+ 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 1.97–2.12 Å. In the eleventh Fe+2.88+ site, Fe+2.88+ 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 1.98–2.09 Å. In the twelfth Fe+2.88+ site, Fe+2.88+ 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 53–62°. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the thirteenth Fe+2.88+ site, Fe+2.88+ 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 1.96–2.08 Å. In the fourteenth Fe+2.88+ site, Fe+2.88+ 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 1.94–2.05 Å. In the fifteenth Fe+2.88+ site, Fe+2.88+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the sixteenth Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the sixteenth O2- site, O2- is bonded to four Fe+2.88+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the eighteenth O2- site, O2- is bonded to four Fe+2.88+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.88+ atoms.