Materials Data on Rb5Tl3O by Materials Project
Rb5Tl3O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a water-like geometry to two equivalent Tl and two equivalent O atoms. Both Rb–Tl bond lengths are 4.23 Å. There are one shorter (2.99 Å) and one longer (3.05 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.92 Å) and two longer (4.20 Å) Rb–Tl bond lengths. The Rb–O bond length is 2.86 Å. In the third Rb site, Rb is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.92 Å) and two longer (4.19 Å) Rb–Tl bond lengths. The Rb–O bond length is 2.81 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.94 Å) and two longer (4.15 Å) Rb–Tl bond lengths. The Rb–O bond length is 2.67 Å. In the fifth Rb site, Rb is bonded in a single-bond geometry to two equivalent Tl and one O atom. Both Rb–Tl bond lengths are 3.79 Å. The Rb–O bond length is 2.68 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to four Rb and four Tl atoms. There are two shorter (3.13 Å) and two longer (3.20 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six Rb and two equivalent Tl atoms. In the third Tl site, Tl is bonded in a 8-coordinate geometry to six Rb and two equivalent Tl atoms. There are two inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Rb atoms. In the second O site, O is bonded to six Rb atoms to form edge-sharing ORb6 octahedra.