Materials Data on TaMoS4 by Materials Project

Abstract

TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction. Ta5+ 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 MoS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–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 Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.