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.

Ga₂BiSe₄结晶于四方晶系P4/nnc空间群，其结构为三维骨架结构。存在两个不等价的Ga².⁵⁺晶位：在第一个Ga².⁵⁺晶位中，Ga².⁵⁺与四个等价的Se²⁻原子成键，形成共边GaSe₄四面体，所有Ga–Se键长均为2.46 Å；在第二个Ga².⁵⁺晶位中，Ga².⁵⁺与四个等价的Se²⁻原子成键，形成共边GaSe₄四面体，所有Ga–Se键长均为2.45 Å。Bi³⁺以类矩形跷板式配位几何与四个等价的Se²⁻原子成键，所有Bi–Se键长均为3.00 Å。Se²⁻以三配位几何分别与两个Ga².⁵⁺和一个Bi³⁺原子成键。