Materials Data on Ta3(BiS3)2 by Materials Project

Abstract

Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. Bi1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.86 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Bi1+ atom.