Materials Data on Ta2ZnS4 by Materials Project

Abstract

Ta2ZnS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2ZnS4 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent ZnS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.52 Å) Ta–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent ZnS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Zn–S bond lengths are 2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing STa3Zn3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta3+ atoms.