Materials Data on PrSe4O11 by Materials Project

Abstract

PrSe4O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrSe4O11 sheet oriented in the (0, 0, 1) direction. Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.75 Å. There are four inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.85 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.85 Å. In the third Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the fourth Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr4+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and two Se+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom.