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DOE OSTI2020

Materials Data on SmOs2 by Materials Project

SmOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Sm–Os bond distances ranging from 3.14–3.21 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Sm3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsSm6Os6 cuboctahedra. All Os–Os bond lengths are 2.76 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Sm3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsSm6Os6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm3Os by Materials Project

Sm3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Os atoms. There are a spread of Sm–Os bond distances ranging from 2.90–3.32 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Sm–Os bond lengths. Os is bonded in a 6-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗