Materials Data on ThTl by Materials Project

Abstract

ThTl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.35–3.44 Å. In the second Th site, Th is bonded to seven Tl atoms to form a mixture of distorted edge, face, and corner-sharing ThTl7 pentagonal bipyramids. There are a spread of Th–Tl bond distances ranging from 3.17–3.55 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.31–3.44 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Th and four Tl atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Th atoms. In the third Tl site, Tl is bonded in a 7-coordinate geometry to seven Th and two equivalent Tl atoms.