Materials Data on Re3Br8Cl by Materials Project

Abstract

Re3Br8Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Re3Br8Cl sheet oriented in the (2, 0, -1) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two ReBr5 square pyramids and an edgeedge with one ReBr4Cl square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.86 Å. In the second Re3+ site, Re3+ is bonded to four Br1- and one Cl1- atom to form distorted ReBr4Cl square pyramids that share corners with two ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two equivalent ReBr5 square pyramids and an edgeedge with one ReBr3Cl2 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. In the fourth Re3+ site, Re3+ is bonded to three Br1- and two equivalent Cl1- atoms to form distorted ReBr3Cl2 square pyramids that share corners with two equivalent ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. Both Re–Cl bond lengths are 2.43 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the eleventh Br1- site, Br1- is bonded in a 12-coordinate geometry to two Re3+ atoms. Cl1- is bonded in a 12-coordinate geometry to two Re3+ atoms.