Materials Data on Nb2AgS4 by Materials Project
Nb2AgS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2AgS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.71 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.