Materials Data on Cs3Cu5O4 by Materials Project

Cs3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.13 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 (1.82 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 (1.85 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 (1.82 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 (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two Cu1+ atoms to form distorted edge-sharing OCs4Cu2 octahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms.