Materials Data on YbRe3O16 by Materials Project

Abstract

YbRe3O14O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one YbRe3O14 sheet oriented in the (0, 1, 1) direction. In the YbRe3O14 sheet, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.70 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.80 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.97 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a linear geometry to one Yb and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a linear geometry to one Yb and one Re atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Re and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Yb and one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom.