Materials Data on K2Rb2Re6S13 by Materials Project

Rb2K2Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.16–3.81 Å. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.51 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.45 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, one K1+, and three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.11 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.