Materials Data on TlSbS2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1699907· OSTI ID:1699907

TlSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Tl–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Sb3+ atoms to form STl4Sb2 octahedra that share corners with six equivalent STl4Sb2 octahedra and edges with twelve STl2Sb4 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: 1699907
• Report Number(s): mp-1216526
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Sb-Tl
TlSbS2
crystal structure