Materials Data on Ag32Te20As3 by Materials Project

Abstract

Ag32As3Te20 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four equivalent Te2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–Te bond lengths are 3.31 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to five Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.05 Å. There are two shorter (2.97 Å) and one longer (3.21 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and three Te2- atoms. There are one shorter (2.86 Å) and two longer (2.90 Å) Ag–Te bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one Ag1+ and six equivalent Te2- atoms. The Ag–Ag bond length is 2.69 Å. All Ag–Te bond lengths are 4.03 Å. As+2.67+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All As–Te bond lengths are 2.80 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal pyramidal geometry to six equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are two shorter (2.75 Å) and two longer (3.26 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to six Ag1+, one As+2.67+, and one Te2- atom.