Materials Data on TiZnF4 by Materials Project

Abstract

TiZnF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.20–2.23 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.19–2.26 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 2.20–2.29 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 2.22–2.28 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the second F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the third F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the fourth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the fifth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the sixth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the seventh F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra. In the eighth F1- site, F1- is bonded to two Ti2+ and two Zn2+ atoms to form a mixture of edge and corner-sharing FTi2Zn2 tetrahedra.