Materials Data on Pr2Se3O16 by Materials Project

Abstract

Pr2Se3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.77 Å. There are three 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 1.65–1.71 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 1.62–1.73 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se 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 bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the ninth O site, O is bonded in a water-like geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Pr and one Se atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.96 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom.