Materials Data on Re3Se4Br by Materials Project

Abstract

Re3Se4Br 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 Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Br square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.55 Å. The Re–Br bond length is 2.66 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are one shorter (2.52 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 12-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.