Materials Data on Li2FeF4 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1305060· OSTI ID:1305060

Li2FeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.18 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom.

• 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: 1305060
• Report Number(s): mp-777418
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Li
Li2FeF4
crystal structure