Materials Data on VZnF5 by Materials Project

Abstract

VZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.07–2.23 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of V–F bond distances ranging from 1.66–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.52–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.50–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom.