Materials Data on Zn4CoO5 by Materials Project

Abstract

CoZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six CoO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra. In the tenth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra.