Materials Data on Fe23O32 by Materials Project

Fe23O32 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Fe+2.78+ sites. In the first Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the third Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is one shorter (1.88 Å) and three longer (1.94 Å) Fe–O bond length. In the sixth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is two shorter (1.90 Å) and two longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the eighth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.10 Å. In the ninth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the tenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the eleventh Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twelfth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the thirteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–1.99 Å. In the fourteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the fifteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.18 Å. In the seventeenth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighteenth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the nineteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.12 Å. In the twentieth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the twenty-first Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the twenty-second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.78+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe+2.78+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms.