Materials Data on Cs3Re6(S4Cl3)2 by Materials Project
Cs3Re6(S4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 (3.54 Å) and one longer (3.70 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.04 Å. There are two shorter (3.54 Å) and two longer (3.55 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.17+ sites. In the first Re+3.17+ site, Re+3.17+ 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 second Re+3.17+ site, Re+3.17+ 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 2.44–2.46 Å. The Re–Cl bond length is 2.45 Å. In the third Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. All Re–S bond lengths are 2.41 Å. The Re–Cl bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re+3.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.17+ atom.