Materials Data on Zn3CdO4 by Materials Project

Abstract

CdZn3O4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with six equivalent CdO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.24 Å) Cd–O bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (1.98 Å) and three longer (2.04 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cd 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 three equivalent Cd2+ and one Zn2+ atom to form corner-sharing OZnCd3 tetrahedra. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra.