Materials Data on CsAg5Te3 by Materials Project

Abstract

CsAg5Te3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are four shorter (3.96 Å) and four longer (3.98 Å) Cs–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Ag1+ and four Te2- atoms to form distorted face-sharing AgAg4Te4 tetrahedra. All Ag–Ag bond lengths are 3.20 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Te2- atoms. There are one shorter (2.93 Å) and two longer (3.18 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and two longer (2.94 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.79–3.05 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.