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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 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 six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.95–2.02 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 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 four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.06 Å) and three longer (2.52 Å) Li–F bond lengths. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗