Materials Data on Li7Fe5O16 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757423· OSTI ID:1757423

Li7Fe5O16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Li–O bond distances ranging from 1.94–2.25 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.86–2.03 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.76–2.48 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.80–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.79–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded to three Li and one Fe atom to form distorted OLi3Fe tetrahedra that share corners with two equivalent OLi3Fe tetrahedra and a cornercorner with one OLi2Fe2 trigonal pyramid. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one Fe atom. In the fourth O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the fifth O site, O is bonded to two Li and two Fe atoms to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Li and one Fe atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the eleventh O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the twelfth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the thirteenth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with four OLi3Fe tetrahedra and edges with two OLi2Fe2 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Fe atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1757423
• Report Number(s): mp-1176883
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O
Li7Fe5O16
crystal structure