Materials Data on Li3Fe4O3F5 by Materials Project
LiFeO2LiFeF2LiOF(FeF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiOF cluster; one FeF ribbon oriented in the (1, 1, 1) direction; one LiFeF2 ribbon oriented in the (1, 1, 1) direction; and one LiFeO2 ribbon oriented in the (1, 1, 1) direction. In the LiOF cluster, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 1.40 Å. The Li–F bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one Li1+ atom. F1- is bonded in a single-bond geometry to one Li1+ atom. In the FeF ribbon, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.54 Å) and one longer (1.75 Å) Fe–F bond length. In the second Fe2+ site, Fe2+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.42 Å) and one longer (1.61 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ atoms. In the LiFeF2 ribbon, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.61 Å) and one longer (1.67 Å) Li–F bond length. Fe2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe2+ atom. In the LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.67 Å) Li–O bond length. Fe2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Fe2+ atom.