Materials Data on LiSbS2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1190784· OSTI ID:1190784

LiSbS2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent SbS5 square pyramids, edges with five equivalent LiS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Li–S bond distances ranging from 2.60–3.07 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with three equivalent LiS6 octahedra, corners with six equivalent SbS5 square pyramids, edges with six equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb2 square pyramids.

• 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: 1190784
• Report Number(s): mp-14591
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-S-Sb
LiSbS2
crystal structure