DOI: 10.17188/1662154
title: Materials Data on Li(Fe2O3)4 by Materials Project

description: 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 two shorter (2.14 Å) and four longer (2.15 Å) Li–O bond lengths. 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 2.13–2.18 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 53–61°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 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 2.00–2.12 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 2.07–2.22 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 51–60°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 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 2.02–2.09 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 2.02–2.10 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 56–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 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 two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. 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 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 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 2.02–2.10 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 2.02–2.09 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 51–60°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 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 2.07–2.22 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 2.00–2.12 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 54–61°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 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 2.03–2.07 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 distorted 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 distorted 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 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 distorted rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.88+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.88+ atoms. 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.