DOI: 10.17188/1304948
title: Materials Data on LiFe7(O3F5)2 by Materials Project

description: LiFe7(O3F5)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–F bond distances ranging from 1.95–2.15 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.12 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent LiF6 octahedra, corners with four FeO2F4 octahedra, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Both Fe–F bond lengths are 2.06 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeO2F4 octahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Fe–O bond lengths are 1.96 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeO4F2 octahedra, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.03 Å. In the seventh Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.06 Å) Fe–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.