Materials Data on Rb3Ir by Materials Project

Abstract

Rb3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to four Rb and four Ir atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Ir4 tetrahedra. All Rb–Rb bond lengths are 3.61 Å. All Rb–Ir bond lengths are 3.61 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Rb and six Ir atoms. There are four shorter (4.13 Å) and two longer (4.24 Å) Rb–Ir bond lengths. In the third Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Rb and six Ir atoms. There are four shorter (4.13 Å) and two longer (4.24 Å) Rb–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to fourteen Rb atoms. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to fourteen Rb atoms.