Materials Data on CaZnO2 by Materials Project

Abstract

ZnOCaO is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with six equivalent CaO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.31 Å) Ca–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent CaO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are one shorter (1.97 Å) and three longer (2.12 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Zn2+ atoms to form corner-sharing OCaZn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Zn2+ atom to form corner-sharing OCa3Zn tetrahedra.