Materials Data on MgFeF5 by Materials Project
MgFeF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgFeF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.52 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.44–2.52 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.62–2.01 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.03–2.27 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom.