Materials Data on Li3Zn(Fe5O8)4 by Materials Project

Abstract

Li3Zn(Fe5O8)4 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.15 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 2.10–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. There are twenty inequivalent Fe+2.95+ sites. In the first Fe+2.95+ site, Fe+2.95+ 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 53–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the second Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the third Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five 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 1.93–2.12 Å. In the fourth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five 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 2.00–2.14 Å. In the fifth Fe+2.95+ site, Fe+2.95+ 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 1.87–1.98 Å. In the sixth Fe+2.95+ site, Fe+2.95+ 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 54–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the seventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the eighth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five 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 1.96–2.04 Å. In the ninth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the tenth Fe+2.95+ site, Fe+2.95+ 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 2.07–2.19 Å. In the eleventh Fe+2.95+ site, Fe+2.95+ 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 55–63°. There is two shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. In the twelfth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the thirteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 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 fourteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the fifteenth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the sixteenth Fe+2.95+ site, Fe+2.95+ 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 1.88–1.98 Å. In the seventeenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five 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 1.99–2.09 Å. In the eighteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the nineteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the twentieth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five 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 1.93–2.13 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 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+2.95+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.95+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three Fe+2.95+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Fe+2.95+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Fe+2.95+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.95+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms.