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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmPPd by Materials Project

SmPdP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Pd and six equivalent P atoms to form a mixture of edge and face-sharing SmP6Pd6 cuboctahedra. All Sm–Pd bond lengths are 3.11 Å. All Sm–P bond lengths are 3.11 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Pd–P bond lengths are 2.44 Å. P is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(P3Pd10)2 by Materials Project

Sm3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to sixteen Pd atoms to form distorted SmPd16 tetrahedra that share edges with six equivalent SmPd16 tetrahedra and faces with four equivalent SmP6Pd12 cuboctahedra. There are four shorter (2.90 Å) and twelve longer (3.36 Å) Sm–Pd bond lengths. In the second Sm site, Sm is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing SmP6Pd12 cuboctahedra. All Sm–Pd bond lengths are 3.03 Å. All Sm–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Sm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Sm, nine Pd, and two equivalent P atoms. There are one shorter (2.67 Å) and four longer (3.03 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Sm and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(PPd)2 by Materials Project

Sm(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent P3- atoms to form SmP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent SmP8 hexagonal bipyramids. All Sm–P bond lengths are 3.13 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent SmP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.48 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.23 Å.

36 MATERIALS SCIENCE↗