Materials Data on YbRe3O16 by Materials Project

Abstract

YbRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four YbRe3O16 ribbons oriented in the (1, 0, 0) direction. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.50 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 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. 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 1.74–1.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re 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 single-bond geometry to one Yb atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Yb atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Yb atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Yb atom.