Materials Data on Rb6CuAgO4 by Materials Project

Abstract

Rb6AgCuO4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.96–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.11 Å. In the fourth Rb1+ site, Rb1+ is bonded to four O2- atoms to form corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.36 Å. Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.04 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cu1+ atom.