Materials Data on Yb3SiO by Materials Project

Abstract

Yb3SiO is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.17–3.42 Å. Both Yb–O bond lengths are 2.33 Å. In the second Yb2+ site, Yb2+ is bonded in a linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.20–3.38 Å. Both Yb–O bond lengths are 2.33 Å. Si4- is bonded to twelve Yb2+ atoms to form SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°.