Materials Data on Rb5Tc3S7 by Materials Project

Abstract

Rb5Tc3S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six TcS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.10–3.42 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 3.19–3.66 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.12–3.61 Å. In the fourth 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 3.18–3.78 Å. In the fifth 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 3.18–3.45 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 3.25–3.76 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.20–3.77 Å. There are four inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tc–S bond distances ranging from 2.42–2.44 Å. In the second Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tc–S bond distances ranging from 2.42–2.44 Å. In the third Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tc–S bond distances ranging from 2.42–2.46 Å. In the fourth Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tc–S bond distances ranging from 2.40–2.48 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to five Rb1+ and one Tc3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tc3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc3+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Tc3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Tc3+ atom.