Materials Data on ZnOs3 by Materials Project

Abstract

Os3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os+0.67- is bonded to eight equivalent Os+0.67- and four equivalent Zn2+ atoms to form distorted OsZn4Os8 cuboctahedra that share corners with four equivalent ZnOs12 cuboctahedra, corners with fourteen equivalent OsZn4Os8 cuboctahedra, edges with six equivalent ZnOs12 cuboctahedra, edges with twelve equivalent OsZn4Os8 cuboctahedra, faces with four equivalent ZnOs12 cuboctahedra, and faces with sixteen equivalent OsZn4Os8 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.67–2.82 Å. There are two shorter (2.67 Å) and two longer (2.75 Å) Os–Zn bond lengths. Zn2+ is bonded to twelve equivalent Os+0.67- atoms to form ZnOs12 cuboctahedra that share corners with six equivalent ZnOs12 cuboctahedra, corners with twelve equivalent OsZn4Os8 cuboctahedra, edges with eighteen equivalent OsZn4Os8 cuboctahedra, faces with eight equivalent ZnOs12 cuboctahedra, and faces with twelve equivalent OsZn4Os8 cuboctahedra.