Materials Data on TlRe3(Se2Cl)2 by Materials Project
Re3Tl(Se2Cl)2 crystallizes in the triclinic P-1 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 ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of edge and corner-sharing ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. The Re–Cl bond length is 2.45 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of edge and corner-sharing ReSe4Cl square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.46 Å. Tl1+ is bonded in a 9-coordinate geometry to one Se2- and four Cl1- atoms. The Tl–Se bond length is 3.54 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four 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 5-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms.