Materials Data on LiSbTe2 by Materials Project

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

DOI:https://doi.org/10.17188/1701443· OSTI ID:1701443

LiSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with four equivalent LiTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.04 Å) and four longer (3.07 Å) Li–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.04 Å) and four longer (3.07 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Li1+ and four equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing TeLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Li1+ and two equivalent Sb3+ atoms to form TeLi4Sb2 octahedra that share corners with six equivalent TeLi4Sb2 octahedra and edges with twelve TeLi2Sb4 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: 1701443
• Report Number(s): mp-1222285
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Sb-Te
LiSbTe2
crystal structure