Materials Data on TaAgS3 by Materials Project

Abstract

AgTaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ta–S bond distances ranging from 2.54–2.65 Å. Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are two shorter (2.46 Å) and four longer (3.08 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to two equivalent Ta5+ and two equivalent Ag1+ atoms to form corner-sharing STa2Ag2 tetrahedra.