Materials Data on CsRb14Tl27 by Materials Project

Abstract

CsRb14Tl27 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent Rb and twelve Tl atoms. All Cs–Rb bond lengths are 4.49 Å. There are six shorter (4.34 Å) and six longer (4.46 Å) Cs–Tl bond lengths. There are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.83–4.40 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to nine Tl atoms. There are six shorter (4.18 Å) and three longer (4.35 Å) Rb–Tl bond lengths. In the third Rb site, Rb is bonded in a 9-coordinate geometry to one Cs and nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.95–4.13 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to one Cs, four Rb, and seven Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.63 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. All Tl–Tl bond lengths are 3.45 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. There are three shorter (3.20 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms. All Tl–Tl bond lengths are 3.19 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. The Tl–Tl bond length is 3.32 Å. In the sixth Tl site, Tl is bonded to one Cs, two equivalent Rb, and nine Tl atoms to form a mixture of distorted corner and face-sharing TlCsRb2Tl9 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.40 Å) Tl–Tl bond lengths.