DOE OSTI2020
Fe13(SnO10)2 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Fe+2.77+ sites. In the first Fe+2.77+ site, Fe+2.77+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe+2.77+ site, Fe+2.77+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two SnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the third Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the fifth Fe+2.77+ site, Fe+2.77+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the sixth Fe+2.77+ site, Fe+2.77+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the seventh Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. In the eighth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the ninth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two SnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the tenth Fe+2.77+ site, Fe+2.77+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the eleventh Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.23 Å. In the twelfth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.17 Å. In the thirteenth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. In the fourteenth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.19 Å. In the fifteenth Fe+2.77+ site, Fe+2.77+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.12 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the fifth O2- site, O2- is bonded to three Fe+2.77+ and one Sn2+ atom to form distorted corner-sharing OFe3Sn trigonal pyramids. In the sixth O2- site, O2- is bonded to three Fe+2.77+ and one Sn2+ atom to form distorted corner-sharing OFe3Sn trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.77+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.77+ and one Sn2+ atom.