Materials Data on LiDyS2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676020· OSTI ID:1676020

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°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1676020
• Report Number(s): mp-1222313
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Li-S
LiDyS2
crystal structure