Materials Data on K9NaTl13 by Materials Project

Abstract

K9NaTl13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.44–3.49 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Tl atom. The K–Tl bond length is 3.92 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.26 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to two K, one Na, and one Tl atom. The Tl–Tl bond length is 3.38 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve Tl atoms. All Tl–Tl bond lengths are 3.28 Å. In the third Tl site, Tl is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Tl atom.