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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural Trends and Vibrational Analysis of N,N,N′,N′−Tetramethylmalonamide Complexes Across the Lanthanide Series

Fundamental understanding of coordination chemistry across the lanthanide series is essential for explaining chemical behavior of rare-earth metals in complex liquid-liquid extraction processes, which in turn affects the distribution ratios and efficacy of separations as a whole. In this work, we explore the structural trends between the lanthanides and a neutral N,N,N',N'-tetramethylmalonamide (TMMA) ligand within four isolated families of solid-state compounds: Ln(trans-TMMA) 2 (NO 3 ) 3 Ln=La-Nd, Sm; Ln(cis-TMMA) 2 (NO 3 ) 3 Ln=Eu-Tb, Er; [Ln(TMMA) 3 (NO 3 ) 2 ][Ln(TMMA)(NO 3 ) 4 ] Ln=Dy-Tm; Ln(Κ 2 -TMMA)(iPrOH)(NO 3 ) 3 and Ln(Κ 1 -TMMA)(Κ 2 -TMMA)(NO 3 ) 3 Ln=Yb, Lu. Moving across the lanthanide series, we note the formation of both discrete charge-neutral complexes, as well as charged molecular anion-cation pairs, with variations in spatial ligand arrangement, coordination numbers, and ligand denticities. IR and Raman spectroscopy paired with DFT frequency calculations were used for an in-depth investigation of vibrational modes unique to each structural family. The collection of isolated model compounds was also discussed in the context of liquid-liquid separations based on reported distribution ratios from malonamide extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Dy3Tm by Materials Project

TmDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Dy atoms to form TmDy12 cuboctahedra that share corners with twelve equivalent TmDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Tm4 cuboctahedra, faces with six equivalent TmDy12 cuboctahedra, and faces with twelve equivalent DyDy8Tm4 cuboctahedra. All Tm–Dy bond lengths are 3.52 Å. Dy is bonded to four equivalent Tm and eight equivalent Dy atoms to form DyDy8Tm4 cuboctahedra that share corners with twelve equivalent DyDy8Tm4 cuboctahedra, edges with eight equivalent TmDy12 cuboctahedra, edges with sixteen equivalent DyDy8Tm4 cuboctahedra, faces with four equivalent TmDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Tm4 cuboctahedra. All Dy–Dy bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTm3 by Materials Project

Tm3Dy is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Dy atoms to form TmDy4Tm8 cuboctahedra that share corners with four equivalent DyTm12 cuboctahedra, corners with fourteen equivalent TmDy4Tm8 cuboctahedra, edges with six equivalent DyTm12 cuboctahedra, edges with twelve equivalent TmDy4Tm8 cuboctahedra, faces with four equivalent DyTm12 cuboctahedra, and faces with sixteen equivalent TmDy4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.46–3.57 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Tm–Dy bond lengths. Dy is bonded to twelve equivalent Tm atoms to form DyTm12 cuboctahedra that share corners with six equivalent DyTm12 cuboctahedra, corners with twelve equivalent TmDy4Tm8 cuboctahedra, edges with eighteen equivalent TmDy4Tm8 cuboctahedra, faces with eight equivalent DyTm12 cuboctahedra, and faces with twelve equivalent TmDy4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗