Materials Data on Ta3WS8 by Materials Project

Abstract

TaWS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction and two TaWS4 sheets oriented in the (0, 0, 1) direction. In each TaS2 sheet, Ta+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.67+ atoms. In each TaWS4 sheet, Ta+4.67+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent WS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ta–S bond lengths. W2+ is bonded to six S2- atoms to form distorted WS6 pentagonal pyramids that share edges with two equivalent WS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.67+ and one W2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.67+ and two equivalent W2+ atoms.