Materials Data on Zn4FeSe5 by Materials Project

FeZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent FeSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.48 Å) Fe–Se bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Fe tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. The Se–Zn bond length is 2.48 Å. In the fifth Se2- site, Se2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SeZnFe3 tetrahedra.