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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb(NdS2)2 by Materials Project

Yb(NdS2)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Yb2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.68 Å) and two longer (2.75 Å) Yb–S bond lengths. Nd3+ is bonded to five S2- atoms to form edge-sharing NdS5 square pyramids. There are a spread of Nd–S bond distances ranging from 2.71–2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Yb2+ and two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NdS2)2 by Materials Project

Yb(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.07 Å) Yb–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.08 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗