Materials Data on Cs3Re6(SCl)7 by Materials Project

Abstract

Cs3Re6(SCl)7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.59 Å) and one longer (3.79 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.60–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six Cl1- atoms. The Cs–S bond length is 3.78 Å. There are a spread of Cs–Cl bond distances ranging from 3.56–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to five S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.16 Å. There are a spread of Cs–Cl bond distances ranging from 3.61–4.10 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.45 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.43 Å. In the fourth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the sixth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.37 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.56 Å) Re–Cl bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms.