Materials Data on Tl2ZnI4 by Materials Project

Abstract

Tl2ZnI4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with four TlI7 pentagonal bipyramids and edges with five TlI7 pentagonal bipyramids. There are a spread of Zn–I bond distances ranging from 2.64–2.66 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with eight TlI7 pentagonal bipyramids, corners with three equivalent ZnI4 tetrahedra, edges with two equivalent TlI7 pentagonal bipyramids, edges with two equivalent ZnI4 tetrahedra, and faces with two equivalent TlI7 pentagonal bipyramids. There are a spread of Tl–I bond distances ranging from 3.51–3.77 Å. In the second Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with eight TlI7 pentagonal bipyramids, a cornercorner with one ZnI4 tetrahedra, edges with two equivalent TlI7 pentagonal bipyramids, edges with three equivalent ZnI4 tetrahedra, and faces with two equivalent TlI7 pentagonal bipyramids. There are a spread of Tl–I bond distances ranging from 3.51–3.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Zn2+ and four Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Zn2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Zn2+ and three Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to one Zn2+ and three Tl1+ atoms.