Materials Data on Rb2(ReS2)3 by Materials Project

Abstract

Rb2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.59 Å. 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 2.41–2.52 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 2.40–2.50 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 2.39–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.15 Å.