Materials Data on Tl7(Ag18Te11)2 by Materials Project

Abstract

Tl7(Ag18Te11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te+1.95- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te+1.95- atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.90 Å) and two longer (3.06 Å) Ag–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te+1.95- atoms. There are four shorter (3.62 Å) and four longer (3.76 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te+1.95- atoms. All Tl–Te bond lengths are 3.58 Å. There are three inequivalent Te+1.95- sites. In the first Te+1.95- site, Te+1.95- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te+1.95- site, Te+1.95- is bonded in a 8-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the third Te+1.95- site, Te+1.95- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms.