Materials Data on Rb4Cu5Cl9 by Materials Project

Abstract

Rb4Cu5Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.51 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.84 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.65 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.99 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.81 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.63 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.58 Å. In the third Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.30–2.69 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.74 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–3.22 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.74 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.64 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.20–2.73 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.19–2.76 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two Cu1+ atoms to form distorted edge-sharing ClRb4Cu2 octahedra. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted octahedral geometry to three Rb1+ and three Cu1+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to three Rb1+ and three Cu1+ atoms to form distorted edge-sharing ClRb3Cu3 octahedra. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms.