Materials Data on Ta2AgS4 by Materials Project

Abstract

Ta2AgS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2AgS4 sheet oriented in the (0, 0, 1) direction. Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ag–S bond lengths are 2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.50+ atoms.