Materials Data on ZnNiF4 by Materials Project

Abstract

NiZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 1.97–2.47 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 1.95–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.18–2.23 Å. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.16–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms.