Materials Data on KYb(SO5)2 by Materials Project

Abstract

KYb(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.50 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 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one Yb atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Yb atom. In the ninth O site, O is bonded in a distorted linear geometry to one Yb and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom.