Materials Data on Al3Pb5F19 by Materials Project

Pb5Al3F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the third Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.31–2.87 Å. In the third 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 2.50–2.88 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–3.16 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.32–3.13 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the twentieth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.