Materials Data on TaS2N by Materials Project

TaNS2 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two TaNS2 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.50 Å) Ta–S bond lengths. N1- is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta5+ and one N1- atom.