Materials Data on MgMnF5 by Materials Project

Abstract

MgMnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgMnF5 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Mg–F bond distances ranging from 1.48–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.11 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Mn–F bond distances ranging from 1.56–1.98 Å. In the second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.06–2.26 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 Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom.