Materials Data on TePtPb by Materials Project

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

DOI:https://doi.org/10.17188/1701554· OSTI ID:1701554

PtPbTe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Pb4+ and three equivalent Te2- atoms to form PtTe3Pb3 octahedra that share corners with twelve equivalent PtTe3Pb3 octahedra, corners with three equivalent PbTePt3 trigonal pyramids, and corners with three equivalent TePt3Pb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Pb bond lengths are 2.84 Å. All Pt–Te bond lengths are 2.73 Å. Pb4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted PbTePt3 trigonal pyramids that share corners with three equivalent PtTe3Pb3 octahedra, corners with six equivalent PbTePt3 trigonal pyramids, and corners with nine equivalent TePt3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. The Pb–Te bond length is 3.04 Å. Te2- is bonded to three equivalent Pt2- and one Pb4+ atom to form TePt3Pb trigonal pyramids that share corners with three equivalent PtTe3Pb3 octahedra, corners with six equivalent TePt3Pb trigonal pyramids, and corners with nine equivalent PbTePt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

• 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: 1701554
• Report Number(s): mp-1217437
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pb-Pt-Te
TePtPb
crystal structure