Materials Data on Re3(PbS3)2 by Materials Project

Abstract

Re3(PbS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to five S atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.59 Å. In the second Re site, Re is bonded to five S atoms to form a mixture of distorted edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.54 Å. In the third Re site, Re is bonded to five S atoms to form distorted edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a water-like geometry to two equivalent S atoms. Both Pb–S bond lengths are 3.01 Å. In the second Pb site, Pb is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Pb–S bond lengths. In the third Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Pb–S bond lengths are 2.64 Å. There are six inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the third S site, S is bonded in a 2-coordinate geometry to two Re and two Pb atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to one Re and two Pb atoms.