Materials Data on Pr5O9 by Materials Project

Abstract

Pr5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.60 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.89 Å. In the third Pr+3.60+ site, Pr+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.99 Å. In the fourth Pr+3.60+ site, Pr+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.96 Å. In the fifth Pr+3.60+ site, Pr+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.51 Å. In the sixth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.58 Å. In the seventh Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.86 Å. In the eighth Pr+3.60+ site, Pr+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.54 Å. In the ninth Pr+3.60+ site, Pr+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.91 Å. In the tenth Pr+3.60+ site, Pr+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.57 Å. In the eleventh Pr+3.60+ site, Pr+3.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.83 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.54 Å. In the third O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.53 Å. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.53 Å. In the ninth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.53 Å. In the eleventh O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr+3.60+ and one O2- atom. In the fourteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. In the seventeenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.