Materials Data on Fe7(OF3)3 by Materials Project

Abstract

Fe7(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.14+ sites. In the first Fe+2.14+ site, Fe+2.14+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.84–2.17 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.02 Å) and one longer (2.10 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.98–2.43 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded in a 2-coordinate geometry to one O2- and six F1- atoms. The Fe–O bond length is 2.32 Å. There are a spread of Fe–F bond distances ranging from 1.94–2.74 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.14 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.46 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded in a 2-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.93–2.37 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Fe–O bond length is 1.94 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Fe+2.14+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Fe+2.14+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Fe+2.14+ and one F1- atom. The O–F bond length is 2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Fe+2.14+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.14+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to three Fe+2.14+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.14+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.14+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.14+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.14+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Fe+2.14+ and one O2- atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to two Fe+2.14+ atoms.