Materials Data on Ca3Tl5 by Materials Project

Abstract

Ca3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.23–3.46 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.35–3.53 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Ca and four equivalent Tl atoms. There are two shorter (3.32 Å) and two longer (3.46 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Ca and four Tl atoms. Both Tl–Tl bond lengths are 3.25 Å. In the third Tl site, Tl is bonded in a 6-coordinate geometry to six Ca and two equivalent Tl atoms.