Materials Data on Cu2(ReS2)3 by Materials Project

Abstract

Cu2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (3.19 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.82 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–3.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Re+3.33+, two Cu1+, and one S2- atom. The S–S bond length is 2.24 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded to two Re+3.33+ and two Cu1+ atoms to form distorted corner-sharing SCu2Re2 tetrahedra.