Materials Data on TaCuS2 by Materials Project

Abstract

TaCuS2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta3+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.52 Å) Ta–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.34 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ta3+ and one Cu1+ atom.