Materials Data on LiSmS2 by Materials Project

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

DOI:https://doi.org/10.17188/1206837· OSTI ID:1206837

LiSmS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.86 Å) Li–S bond lengths. Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.78 Å) and one longer (2.79 Å) S–Sm bond lengths. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SLi3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.78 Å) and one longer (2.79 Å) S–Sm bond lengths.

• 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: 1206837
• Report Number(s): mp-34477
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-S-Sm
LiSmS2
crystal structure