Materials Data on Ga2BiS4 by Materials Project

Ga2BiS4 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four equivalent S2- atoms to form edge-sharing GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four equivalent S2- atoms to form edge-sharing GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.86 Å. S2- is bonded in a 3-coordinate geometry to two Ga+2.50+ and one Bi3+ atom.