Materials Data on SnTe2Pb by Materials Project

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

DOI:https://doi.org/10.17188/1753299· OSTI ID:1753299

PbSnTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.24 Å) and two longer (3.25 Å) Pb–Te bond lengths. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.24 Å) and two longer (3.25 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Pb2+ and four equivalent Sn2+ atoms to form a mixture of corner and edge-sharing TeSn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Pb2+ and two equivalent Sn2+ atoms to form TeSn2Pb4 octahedra that share corners with six equivalent TeSn2Pb4 octahedra and edges with twelve TeSn4Pb2 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: 1753299
• Report Number(s): mp-1218915
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pb-Sn-Te
SnTe2Pb
crystal structure