Materials Data on Rb5Tl11Cd2 by Materials Project

Abstract

Rb5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.77–4.12 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.15 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.81–3.94 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. There are one shorter (2.93 Å) and one longer (2.94 Å) Cd–Cd bond lengths. There are a spread of Cd–Tl bond distances ranging from 3.29–3.42 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Rb, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.53 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.42–3.55 Å. In the third Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Rb, two equivalent Cd, and eight Tl atoms. There are two shorter (3.54 Å) and two longer (3.56 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.46 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent Rb and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms. There are two shorter (3.50 Å) and one longer (3.53 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms.