Materials Data on ZnMoF5 by Materials Project

Abstract

MoZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MoZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mo–F bond distances ranging from 2.17–2.43 Å. In the second Mo3+ site, Mo3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Mo–F bond distances ranging from 1.76–2.19 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 1.54–2.63 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 1.55–2.60 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mo3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to one Mo3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one Mo3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Mo3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mo3+ and one Zn2+ atom.