Materials Data on Re3S4Br by Materials Project

Abstract

Re3S4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.64 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.