Materials Data on LiFeF5 by Materials Project

Abstract

LiFeF5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiFeF5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a trigonal non-coplanar geometry to three F atoms. There is two shorter (1.85 Å) and one longer (1.86 Å) Li–F bond length. In the second Li site, Li is bonded to four F atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent FeF5 square pyramids and an edgeedge with one FeF5 square pyramid. There are two shorter (1.98 Å) and two longer (2.36 Å) Li–F bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Fe–F bond distances ranging from 1.78–1.83 Å. In the second Fe site, Fe is bonded to five F atoms to form FeF5 square pyramids that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Fe–F bond distances ranging from 1.80–1.87 Å. There are six inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Li and 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 bent 150 degrees geometry to one Li and one Fe atom. In the fifth F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.