Materials Data on Li9Cr12Fe7O48 by Materials Project

Abstract

Li9Cr12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. There are twelve inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–60°. There are a spread of Cr–O bond distances ranging from 1.65–1.73 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the ninth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. In the tenth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the eleventh Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the twelfth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.09–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 2.06–2.17 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded