Materials Data on RbCeSe2O13 by Materials Project

Abstract

RbCeSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.33 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb and one Ce atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ce, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one Se atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ce, and one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Rb and one Se atom.