Materials Data on Be3ZnO4 by Materials Project

Abstract

Be3ZnO4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight equivalent BeO4 tetrahedra. All Be–O bond lengths are 1.67 Å. In the second Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight BeO4 tetrahedra. All Be–O bond lengths are 1.70 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve BeO4 tetrahedra. All Zn–O bond lengths are 1.95 Å. O2- is bonded to three Be2+ and one Zn2+ atom to form corner-sharing OBe3Zn tetrahedra.