Materials Data on Al3Pb5F19 by Materials Project

Abstract

Pb5Al3F19 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.83 Å) and one longer (1.84 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.82 Å) and two longer (1.84 Å) Al–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.86 Å) Pb–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Pb2+ atoms.