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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdP3 by Materials Project

NdP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve P1- atoms to form a mixture of face, edge, and corner-sharing NdP12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (3.13 Å) Nd–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent P1- atoms. All P–P bond lengths are 2.83 Å. In the second P1- site, P1- is bonded in a square co-planar geometry to four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdP3(HO2)6 by Materials Project

NdP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.66 Å) Nd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. 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 distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗