Materials Data on Re3(SeCl)7 by Materials Project

Abstract

Re3(SeCl)7 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four Re3(SeCl)7 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.48–2.61 Å. There are one shorter (2.42 Å) and one longer (2.45 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re7+ and one Cl1- atom. The Se–Cl bond length is 2.83 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The Se–Cl bond length is 2.69 Å. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Re7+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re7+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.