Materials Data on MgNiF5 by Materials Project

Abstract

MgNiF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgNiF5 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 1.46–2.37 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 1.46–2.38 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.61 Å) and two longer (1.96 Å) Ni–F bond length. In the second Ni3+ site, Ni3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 2.01–2.10 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 Ni3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Ni3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Ni3+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Ni3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Ni3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom.