Materials Data on Re3Se2Cl5 by Materials Project

Abstract

Re6Se3Cl11Re6Se5Cl9 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Re6Se3Cl11 cluster and one Re6Se5Cl9 cluster. In the Re6Se3Cl11 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.50 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.54 Å. In the second Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.56 Å. There are a spread of Re–Cl bond distances ranging from 2.34–2.48 Å. In the fourth Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the fifth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.34 Å) and two longer (2.47 Å) Re–Cl bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the Re6Se5Cl9 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.37–2.54 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Cl bond distances ranging from 2.36–2.55 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.39–2.46 Å. In the fourth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.37 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.