Materials Data on AlH2PbO2F3 by Materials Project

Abstract

AlPbH2O2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded to three O2- and three F1- atoms to form edge-sharing AlO3F3 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. Pb2+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.62 Å. There are a spread of Pb–F bond distances ranging from 2.57–3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Al3+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. 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.