Materials Data on NaPr(SeO5)2 by Materials Project

Abstract

NaPr(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 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 1.66–1.71 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 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Pr, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Pr, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Pr, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Pr, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Pr atom.