Materials Data on Rb3AgO2 by Materials Project

Abstract

Rb3AgO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first 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 2.89–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Ag1+ and four O2- atoms. The Rb–Ag bond length is 3.38 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. In the fourth 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 2.88–3.24 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the seventh 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 2.88–3.35 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.11 Å. In the ninth 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 2.93–3.34 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.16 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.88 Å) and one longer (3.00 Å) Rb–O bond lengths. In the twelfth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ag1+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom.