Materials Data on Yb3Mo by Materials Project

Abstract

Yb3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four Yb and four Mo atoms to form a mixture of distorted face, edge, and corner-sharing YbYb4Mo4 tetrahedra. All Yb–Yb bond lengths are 3.27 Å. All Yb–Mo bond lengths are 3.27 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to eight equivalent Yb and six Mo atoms. There are two shorter (3.75 Å) and four longer (3.80 Å) Yb–Mo bond lengths. In the third Yb site, Yb is bonded in a 10-coordinate geometry to eight equivalent Yb and six Mo atoms. There are two shorter (3.75 Å) and four longer (3.80 Å) Yb–Mo bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. In the second Mo site, Mo is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.