Materials Data on RbPrSe2O13 by Materials Project

Abstract

RbPrSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.24 Å. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.30–3.13 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 1.64–1.72 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 1.64–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Pr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fourth O site, O is bonded in a water-like geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb, one Pr, and one Se atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom.