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DOE OSTI2020

Materials Data on BeZnO2 by Materials Project

BeZnO2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight equivalent ZnO4 tetrahedra. All Be–O bond lengths are 1.67 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight equivalent BeO4 tetrahedra. All Zn–O bond lengths are 2.00 Å. O2- is bonded to two equivalent Be2+ and two equivalent Zn2+ atoms to form distorted corner-sharing OBe2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeZn3O4 by Materials Project

BeZn3O4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with twelve ZnO4 tetrahedra. All Be–O bond lengths are 1.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight ZnO4 tetrahedra. All Zn–O bond lengths are 2.00 Å. O2- is bonded to one Be2+ and three Zn2+ atoms to form corner-sharing OBeZn3 tetrahedra.

36 MATERIALS SCIENCE↗