Materials Data on FeCuS2 by Materials Project

CuFeS2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms.

二硫化铁铜（CuFeS₂）结晶于四方晶系P-4m2空间群。其晶体结构为三维网状结构。三价铁离子（Fe³⁺）与四个等价的二价硫离子（S²⁻）配位形成FeS₄四面体；该FeS₄四面体分别与四个等价的FeS₄四面体共享顶点、与四个等价的CuS₄四面体共享顶点，同时与两个等价的CuS₄四面体共享棱边。所有Fe—S键的键长均为2.20 Å。一价铜离子（Cu⁺）与四个等价的S²⁻配位形成CuS₄四面体；该CuS₄四面体分别与四个等价的FeS₄四面体共享顶点、与四个等价的CuS₄四面体共享顶点，同时与两个等价的FeS₄四面体共享棱边。所有Cu—S键的键长均为2.31 Å。S²⁻以畸变的矩形跷跷板状配位几何，与两个等价的Fe³⁺和两个等价的Cu⁺配位。