Materials Data on LiFe2F9 by Materials Project
LiFe2F9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiFe2F9 ribbon oriented in the (0, 1, 0) direction. Li is bonded in a 1-coordinate geometry to three F atoms. There are a spread of Li–F bond distances ranging from 1.70–2.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Fe–F bond distances ranging from 1.64–1.92 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.38–2.53 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to one Li atom. In the third F site, F is bonded in a 2-coordinate geometry to one Li and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Fe atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Fe atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two equivalent Fe atoms. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to two Fe atoms. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Li and one Fe atom.