Materials Data on ZnSnF4 by Materials Project

Abstract

ZnSnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 2.05–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 2.03–2.12 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.68 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.18–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Zn2+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn2+ atoms.