Materials Data on BiTe2Pb2AuS3 by Materials Project

Abstract

AuTe2Pb2BiS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two AuTe2 ribbons oriented in the (1, 0, 0) direction and one Pb2BiS3 sheet oriented in the (0, 1, 0) direction. In each AuTe2 ribbon, Au3+ is bonded in a square co-planar geometry to four Te2- atoms. All Au–Te bond lengths are 2.75 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted water-like geometry to two equivalent Au3+ atoms. In the second Te2- site, Te2- is bonded in a distorted water-like geometry to two equivalent Au3+ atoms. In the Pb2BiS3 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.08 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with two equivalent BiS5 square pyramids, edges with two equivalent PbS5 square pyramids, and edges with three equivalent BiS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.81–3.03 Å. Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent PbS5 square pyramids, edges with two equivalent BiS5 square pyramids, and edges with three equivalent PbS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.66–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi2Pb3 square pyramids. In the second S2- site, S2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi2Pb3 square pyramids. In the third S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBiPb4 square pyramids.