Materials Data on Cs5Tl11Cd2 by Materials Project

Abstract

Cs5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.94–4.28 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.92–4.27 Å. In the third Cs site, Cs is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.95–4.06 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 2.95 Å. There are a spread of Cd–Tl bond distances ranging from 3.29–3.41 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.54 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.56 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Cd, and eight Tl atoms. All Tl–Tl bond lengths are 3.55 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.47 Å. In the fifth Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are two shorter (3.52 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms.