Materials Data on Yb5Si3SO12 by Materials Project

Yb5Si3SO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with four equivalent YbO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.44 Å) Yb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YbO6 pentagonal pyramids and an edgeedge with one YbO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. S2- is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All S–O bond lengths are 2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Yb+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb+2.80+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded to three Yb+2.80+ and one Si4+ atom to form distorted edge-sharing OYb3Si tetrahedra.