Materials Data on Zn4CoSe5 by Materials Project

Abstract

CoZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Co–Se bond distances ranging from 2.40–2.44 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CoSe4 tetrahedra and corners with nine 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 CoSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Co2+ and two Zn2+ atoms to form corner-sharing SeZn2Co2 tetrahedra. In the third Se2- site, Se2- is bonded to one Co2+ and three Zn2+ atoms to form corner-sharing SeZn3Co tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Co2+ and three Zn2+ atoms to form corner-sharing SeZn3Co tetrahedra.