DOE OSTI2020
Li2Fe3F8 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 in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.66 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with seven FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–76°. There are a spread of Li–F bond distances ranging from 1.89–2.31 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with seven FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–77°. There are a spread of Li–F bond distances ranging from 1.89–2.31 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.68 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 two LiF4 trigonal pyramids and edges with six FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid and edges with six FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.16 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid and edges with six FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.16 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiF4 trigonal pyramids and edges with six FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 trigonal pyramids and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.18 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 trigonal pyramids and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.18 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar 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 Fe2+ atoms. 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 Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the tenth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms.