Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Li–F bond distances ranging from 1.80–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, corners with two equivalent FeF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.84–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one FeF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent FeF6 octahedra, a cornercorner with one FeF6 pentagonal pyramid, and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Li–F bond distances ranging from 1.85–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–F bond distances ranging from 1.82–1.91 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one FeF6 pentagonal pyramid, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–63°. There are a spread of Li–F bond distances ranging from 1.85–1.93 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent FeF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Li–F bond distances ranging from 1.79–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one FeF6 pentagonal pyramid, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–F bond distances ranging from 1.80–2.00 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are nine inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, edges with two FeF6 octahedra, and an edgeedge with one FeF6 pentagonal pyramid. There are a spread of Fe–F bond distances ranging from 1.99–2.30 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra, edges with two FeF6 octahedra, and an edgeedge with one FeF6 pentagonal pyramid. There are a spread of Fe–F bond distances ranging from 1.93–2.20 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 two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.96–2.27 Å. In the fifth 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 1.96–2.22 Å. In the sixth 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 2.00–2.73 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.98–2.39 Å. In the eighth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 pentagonal pyramids that share corners with five LiF4 tetrahedra, edges with two FeF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.97–2.40 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.99–2.51 Å. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted corner-sharing FLiFe3 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 in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fifth 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 sixth 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 seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the eleventh 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 twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the twenty-first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe2+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom.