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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeF4 by Materials Project

FeF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroiron molecules. Fe is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.76 Å) and two longer (1.77 Å) Fe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a single-bond geometry to one Fe atom. In the third F site, F is bonded in a single-bond geometry to one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2F5 by Materials Project

LiFe2F5 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 four FeF6 octahedra and corners with two equivalent FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.90 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and a cornercorner with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.08–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to four F1- atoms to form distorted FeF4 tetrahedra that share corners with four FeF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–F bond distances ranging from 1.90–2.06 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–2.56 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.18 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.90–2.59 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–2.61 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five FeF4 tetrahedra and edges with two LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.99–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with three LiF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with four LiF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Fe–F bond distances ranging from 1.82–1.88 Å. In the third Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with five LiF6 octahedra and a cornercorner with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Fe–F bond distances ranging from 1.83–1.86 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with three LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There is two shorter (1.84 Å) and two longer (1.86 Å) Fe–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted edge-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the orthorhombic Cmcm 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 six equivalent LiF6 octahedra, corners with two equivalent FeF4 tetrahedra, and an edgeedge with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.85 Å) and two longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent FeF4 tetrahedra, and edges with two equivalent LiF6 octahedra. There are two shorter (1.99 Å) and four longer (2.21 Å) Li–F bond lengths. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (1.94 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the monoclinic P2_1/c 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 two equivalent LiF4 tetrahedra, corners with four equivalent FeF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.96–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–F bond distances ranging from 1.95–2.35 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.05–2.55 Å. In the second Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.11 Å) and four longer (2.53 Å) Fe–F bond lengths. In the third Fe2+ site, Fe2+ is bonded to four equivalent F1- atoms to form FeF4 tetrahedra that share corners with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. All Fe–F bond lengths are 1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.85 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗