Materials Data on Ga2BiSe4 by Materials Project

Ga2BiSe4 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 Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four equivalent Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Bi–Se bond lengths are 3.00 Å. Se2- is bonded in a 3-coordinate geometry to two Ga+2.50+ and one Bi3+ atom.