Materials Data on Re6Se7Br4 by Materials Project

Re6Se7Br4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe3Br2 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Br bond length is 2.66 Å. In the second Re3+ site, Re3+ is bonded to three Se2- and two Br1- atoms to form a mixture of edge and corner-sharing ReSe3Br2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.56 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Br bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Re3+ atoms.