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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmP by Materials Project

PSm is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing SmP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–P bond lengths are 2.91 Å. P3- is bonded to six equivalent Sm3+ atoms to form a mixture of edge and corner-sharing PSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmP3 by Materials Project

SmP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to twelve P1- atoms to form a mixture of corner, edge, and face-sharing SmP12 cuboctahedra. There are four shorter (2.79 Å) and eight longer (3.11 Å) Sm–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 Sm3+ and four equivalent P1- atoms. All P–P bond lengths are 2.79 Å. In the second P1- site, P1- is bonded in a square co-planar geometry to four equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmP5 by Materials Project

SmP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Sm–P bond distances ranging from 2.99–3.05 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Sm3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PSm2P2 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 Sm3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PSm2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Sm3+ and three P+0.60- atoms to form distorted PSmP3 tetrahedra that share corners with nine PSm2P2 tetrahedra and an edgeedge with one PSmP3 tetrahedra. The P–P bond length is 2.21 Å.

36 MATERIALS SCIENCE↗