Materials Data on Yb4Si2S3O7 by Materials Project

Abstract

Yb4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Yb–S bond lengths. There are one shorter (2.19 Å) and two longer (2.23 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Yb–S bond length is 2.75 Å. There are a spread of Yb–O bond distances ranging from 2.38–2.65 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Yb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Yb3+ and two equivalent O2- atoms. Both S–O bond lengths are 3.49 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S2- atom. The S–S bond length is 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Yb3+ and one Si4+ atom to form distorted corner-sharing OYb3Si tetrahedra.