Materials Data on RbTlF3 by Materials Project
RbTlF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.32 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.17 Å. Tl is bonded to six F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Tl–F bond distances ranging from 2.39–2.42 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Tl atoms. In the second F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fifth F site, F is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted corner and edge-sharing FRb2Tl2 trigonal pyramids.