Materials Data on Rb5Re3S7 by Materials Project

Abstract

Rb5Re3S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six ReS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.22–3.43 Å. In the second 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 3.20–3.59 Å. In the third 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 3.27–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.80 Å. In the fifth 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 3.26–3.63 Å. In the sixth 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 3.21–3.52 Å. In the seventh 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 3.27–3.68 Å. In the eighth 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 3.26–3.56 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.21–3.80 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.10–3.52 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.43–2.46 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.43 Å) and four longer (2.45 Å) Re–S bond lengths. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. In the fourth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the fifth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four ReS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.45 Å) and one longer (2.46 Å) Re–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Re3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Re3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eighth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the ninth S2- site, S2- is bonded to four Rb1+ and one Re3+ atom to form distorted edge-sharing SRb4Re square pyramids. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the eleventh S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Re3+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re3+ atoms. In the thirteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form distorted SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid. In the fourteenth S2- site, S2- is bonded to five Rb1+ and one Re3+ atom to form SRb5Re octahedra that share an edgeedge with one SRb5Re octahedra and an edgeedge with one SRb4Re square pyramid.