Materials Data on Li5Fe7O3F13 by Materials Project
Li5Fe7O3F13 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 1.94 Å. There are two shorter (1.99 Å) and one longer (2.02 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. The Li–O bond length is 1.98 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. The Li–O bond length is 2.03 Å. There are two shorter (2.01 Å) and one longer (2.05 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeF6 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are a spread of Fe–F bond distances ranging from 2.08–2.13 Å. In the third Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. Both Fe–O bond lengths are 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.21–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeO2F4 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.30 Å. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiOF3 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeF6 octahedra. Both Fe–O bond lengths are 2.00 Å. There are two shorter (2.24 Å) and two longer (2.25 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with two equivalent FLi2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and a cornercorner with one FLi2Fe2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra and edges with two equivalent FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, a cornercorner with one FLi2Fe2 trigonal pyramid, and edges with two FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1294991
- Report Number(s):
- mp-764556
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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