Materials Data on Li5(FeO2)4 by Materials Project

Abstract

Li5(FeO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–61°. There are a spread of Li–O bond distances ranging from 1.87–1.91 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–61°. There are a spread of Li–O bond distances ranging from 1.87–1.91 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Fe–O bond distances ranging from 2.05–2.17 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Fe–O bond distances ranging from 2.05–2.17 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.14–2.19 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.13–2.20 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the third O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form distorted edge-sharing OLi3Fe3 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the sixth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form distorted edge-sharing OLi3Fe3 pentagonal pyramids. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms.