Materials Data on Rb4I2O by Materials Project

Abstract

Rb4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Rb–O bond lengths are 2.83 Å. All Rb–I bond lengths are 3.91 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Rb–O bond length is 2.72 Å. There are one shorter (3.87 Å) and four longer (4.00 Å) Rb–I bond lengths. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.