Materials Data on Rb3Cu5O4 by Materials Project

Abstract

Rb3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.84–2.96 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.99 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cu1+ atoms. In the third O2- site, O2- is bonded to two Rb1+ and three Cu1+ atoms to form distorted corner-sharing ORb2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth O2- site, O2- is bonded to four Rb1+ and two Cu1+ atoms to form distorted ORb4Cu2 octahedra that share corners with two equivalent ORb2Cu3 square pyramids and an edgeedge with one ORb4Cu2 octahedra.