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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiDyS2 by Materials Project

LiDyS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.73 Å. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–S bond lengths are 2.74 Å. S2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SLi3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDyS2 by Materials Project

LiDyS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.72 Å) and two longer (2.84 Å) Li–S bond lengths. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent DyS6 octahedra, edges with four equivalent DyS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.72 Å) and two longer (2.73 Å) Dy–S bond lengths. S2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDyS2 by Materials Project

LiDyS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Li–S bond lengths. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with four equivalent DyS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Dy–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Dy3+ atoms to form SLi4Dy2 octahedra that share corners with six equivalent SLi4Dy2 octahedra and edges with twelve SLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗