Materials Data on Ti14O7F60 by Materials Project

Abstract

Ti7F30Ti7(OF10)3(O2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four water molecules; one Ti7(OF10)3 ribbon oriented in the (1, 0, 0) direction; and one Ti7F30 ribbon oriented in the (1, 0, 0) direction. In the Ti7(OF10)3 ribbon, there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–F bond distances ranging from 1.75–2.24 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.76–2.39 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.75–2.33 Å. In the fourth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–F bond distances ranging from 1.83–2.03 Å. In the fifth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–F bond distances ranging from 1.75–2.23 Å. In the sixth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–F bond distances ranging from 1.75–2.18 Å. In the seventh Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.75–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.42 Å. In the third O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.43 Å. There are thirty inequivalent F sites. In the first F site, F is bonded in a linear geometry to two Ti atoms. In the second F site, F is bonded in a linear geometry to two Ti atoms. 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 water-like geometry to one Ti and one O 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 bent 150 degrees geometry to two Ti atoms. In the eleventh F site, F is bonded in a distorted linear geometry to two Ti atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the fourteenth F site, F is bonded in a distorted linear geometry to two Ti atoms. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a linear geometry to two Ti atoms. In the eighteenth F site, F is bonded in a linear geometry to two Ti atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-first F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-second F site, F is bonded in a bent 120 degrees geometry to one Ti and one O atom. In the twenty-third F site, F is bonded in a water-like geometry to one Ti and one O atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirtieth F site, F is bonded in a distorted linear geometry to two Ti atoms. In the Ti7F30 ribbon, there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–F bond distances ranging from 1.78–2.18 Å. In the second Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–F bond distances ranging from 1.78–2.22 Å. In the third Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Ti–F bond distances ranging from 1.77–2.25 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 4–21°. There are a spread of Ti–F bond distances ranging from 1.77–2.23 Å. In the fifth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ti–F bond distances ranging from 1.77–2.17 Å. In the sixth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ti–F bond distances ranging from 1.78–2.18 Å. In the seventh Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–F bond distances ranging from 1.87–1.95 Å. There are thirty 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 linear geometry to two Ti atoms. 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 linear geometry to two Ti atoms. 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 linear geometry to two Ti atoms. In the seventh F site, F is bonded in a linear geometry to two Ti atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. 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 bent 150 degrees geometry to two Ti atoms. 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 single-bond geometry to one Ti atom. 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 single-bond geometry to one Ti atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Ti atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-second F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-fourth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-fifth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-seventh F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirtieth F site, F is bonded in a single-bond geometry to one Ti atom.