Materials Data on Ti3Pb5F19 by Materials Project

Abstract

Pb5Ti3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.91–2.03 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.96 Å) and five longer (1.97 Å) Ti–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms.