Materials Data on Cs8(Re4S9)3 by Materials Project

Abstract

Cs8(Re4S9)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.35–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.36–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–4.16 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.01 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.01 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.94 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.44–3.96 Å. There are twelve inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ 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 2.42–2.52 Å. In the second Re+3.83+ site, Re+3.83+ 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 2.43–2.52 Å. In the third Re+3.83+ site, Re+3.83+ 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 2.40–2.48 Å. In the fourth Re+3.83+ site, Re+3.83+ 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 2.40–2.48 Å. In the fifth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the sixth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the seventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the eighth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.48 Å. In the ninth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the tenth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the eleventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. In the twelfth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.15 Å. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-seventh S2- site, S2- is bonded to two Cs1+ and two S2- atoms to form distorted SCs2S2 trigonal pyramids that share corners with two ReS5 square pyramids.