Materials Data on Yb2S3O20 by Materials Project

Abstract

Yb2S3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.91 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.70 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.43 Å) and two longer (1.69 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one S atom. In the third O site, O is bonded in a linear geometry to one Yb and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one S and one O atom. The O–O bond length is 1.38 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Yb and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one S atom.