DOI: 10.17188/1704468
title: Materials Data on Ti4Xe3F34 by Materials Project

description: (XeF5)3Ti4F19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ti4F19 clusters and twelve XeF5 clusters. In each Ti4F19 cluster, there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–F bond distances ranging from 1.80–1.99 Å. In the second Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ti–F bond distances ranging from 1.82–2.02 Å. In the third Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–F bond distances ranging from 1.80–2.04 Å. In the fourth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–F bond distances ranging from 1.78–2.08 Å. There are nineteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom. In the fourth F site, F is bonded in a single-bond geometry to one Ti atom. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the tenth F site, F is bonded in a single-bond geometry to one Ti atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is two shorter (1.97 Å) and three longer (1.98 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.