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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrP by Materials Project

PrP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing PrP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–P bond lengths are 2.97 Å. P3- is bonded to six equivalent Pr3+ atoms to form a mixture of edge and corner-sharing PPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrP5 by Materials Project

PrP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Pr–P bond distances ranging from 3.05–3.10 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Pr3+ and two P+0.60- atoms to form a mixture of edge and corner-sharing PPr2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Pr3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PPr2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Pr3+ and three P+0.60- atoms to form PPrP3 tetrahedra that share corners with nine PPr2P2 tetrahedra and an edgeedge with one PPrP3 tetrahedra. The P–P bond length is 2.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrP2 by Materials Project

PPPr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of Pr–P bond distances ranging from 2.94–3.19 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two P+1.50- atoms. There are one shorter (2.23 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+1.50- site, P+1.50- is bonded to five equivalent Pr3+ and one P+1.50- atom to form a mixture of distorted corner and edge-sharing PPr5P pentagonal pyramids.

36 MATERIALS SCIENCE↗