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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmH3(CO2)3 by Materials Project

SmH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.59 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmH3 by Materials Project

SmH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.31 Å) and six longer (2.66 Å) Sm–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Sm3+ atoms to form HSm4 tetrahedra that share corners with twelve equivalent HSm6 octahedra, corners with sixteen equivalent HSm4 tetrahedra, edges with six equivalent HSm4 tetrahedra, and faces with four equivalent HSm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Sm3+ atoms to form HSm6 octahedra that share corners with six equivalent HSm6 octahedra, corners with twenty-four equivalent HSm4 tetrahedra, edges with twelve equivalent HSm6 octahedra, and faces with eight equivalent HSm4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗