Materials Data on Al2PbS4 by Materials Project

Abstract

Al2PbS4 is I4/mcm-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.26–2.30 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.17 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Pb2+ atoms.