Materials Data on TlRe6Se8Cl3 by Materials Project

Abstract

Re6TlSe8Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.56 Å. The Re–Cl bond length is 2.44 Å. In the second Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the fourth Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three 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 fifth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two ReSe5 square pyramids and edges with four 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 2.43 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two ReSe5 square pyramids and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Cl bond length is 2.41 Å. Tl1+ is bonded in a 9-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.41 Å. There are eight 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 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. In the fifth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re3+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms.