Materials Data on CsReS2 by Materials Project

CsReS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (3.29 Å) and one longer (3.33 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.36–3.87 Å. There are five inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are four shorter (2.43 Å) and one longer (2.48 Å) Re–S bond lengths. In the second Re3+ site, Re3+ 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 2.42–2.50 Å. In the third Re3+ site, Re3+ 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 fourth Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are four shorter (2.43 Å) and one longer (2.47 Å) Re–S bond lengths. In the fifth Re3+ site, Re3+ 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 2.43–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+ and one Re3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re3+ atoms.