Materials Data on Al2Pb3F12 by Materials Project

Abstract

Al2Pb3F12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are three 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 2.43–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.99 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.30–2.78 Å. There are twelve 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 one Pb2+ atom. 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 one Pb2+ atom. 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 bent 150 degrees geometry to two Al3+ and one Pb2+ atom. 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 trigonal non-coplanar geometry to 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 trigonal non-coplanar geometry to three Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms.