Materials Data on YbOs3 by Materials Project

Abstract

YbOs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve Os1- atoms to form distorted YbOs12 cuboctahedra that share corners with four equivalent YbOs12 cuboctahedra, corners with eight equivalent OsYb4Os8 cuboctahedra, corners with sixteen equivalent OsYb4Os4 tetrahedra, edges with eight equivalent YbOs12 cuboctahedra, edges with eight equivalent OsYb4Os4 tetrahedra, faces with four equivalent YbOs12 cuboctahedra, and faces with six equivalent OsYb4Os8 cuboctahedra. There are eight shorter (2.75 Å) and four longer (3.02 Å) Yb–Os bond lengths. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded to four equivalent Yb3+ and four equivalent Os1- atoms to form distorted OsYb4Os4 tetrahedra that share corners with eight equivalent YbOs12 cuboctahedra, corners with eight equivalent OsYb4Os8 cuboctahedra, corners with eight equivalent OsYb4Os4 tetrahedra, edges with four equivalent YbOs12 cuboctahedra, edges with four equivalent OsYb4Os8 cuboctahedra, edges with twelve equivalent OsYb4Os4 tetrahedra, and faces with six equivalent OsYb4Os4 tetrahedra. All Os–Os bond lengths are 2.75 Å. In the second Os1- site, Os1- is bonded to four equivalent Yb3+ and eight equivalent Os1- atoms to form distorted OsYb4Os8 cuboctahedra that share corners with four equivalent OsYb4Os8 cuboctahedra, corners with eight equivalent YbOs12 cuboctahedra, corners with sixteen equivalent OsYb4Os4 tetrahedra, edges with eight equivalent OsYb4Os8 cuboctahedra, edges with eight equivalent OsYb4Os4 tetrahedra, faces with four equivalent OsYb4Os8 cuboctahedra, and faces with six equivalent YbOs12 cuboctahedra.