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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrP3(HO2)6 by Materials Project

PrP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.52 Å) and three longer (2.60 Å) Pr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2P3(HO2)5 by Materials Project

Pr2P3(HO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.66 Å. In the second Pr3+ site, Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with four PHO3 tetrahedra, an edgeedge with one PrO8 hexagonal bipyramid, and edges with two PHO3 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.43–2.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.20- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one PrO8 hexagonal bipyramid and an edgeedge with one PrO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one H+0.20- and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one PrO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to one H+0.20- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent PrO8 hexagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.20- site, H+0.20- is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the fifth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one P5+, and one H+0.20- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.20- atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrP3(H5O7)2 by Materials Project

PrP3(HO2)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one PrP3(HO2)6 framework. In the PrP3(HO2)6 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.58 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗