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Title: Materials Data on TePb2S by Materials Project

Abstract

PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to four equivalent Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.16 Å. Both Pb–S bond lengths are 3.18 Å. In the second Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form PbTe2S4 octahedra that share corners with six equivalent PbTe2S4 octahedra and edges with twelve PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.18 Å. All Pb–S bond lengths are 3.16 Å. Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six equivalent TePb6 octahedra, edges with four equivalent TePb6 octahedra, and edges with eight equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent TePb6 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1217286
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TePb2S; Pb-S-Te
OSTI Identifier:
1655716
DOI:
https://doi.org/10.17188/1655716

Citation Formats

The Materials Project. Materials Data on TePb2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655716.
The Materials Project. Materials Data on TePb2S by Materials Project. United States. doi:https://doi.org/10.17188/1655716
The Materials Project. 2020. "Materials Data on TePb2S by Materials Project". United States. doi:https://doi.org/10.17188/1655716. https://www.osti.gov/servlets/purl/1655716. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1655716,
title = {Materials Data on TePb2S by Materials Project},
author = {The Materials Project},
abstractNote = {PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to four equivalent Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.16 Å. Both Pb–S bond lengths are 3.18 Å. In the second Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form PbTe2S4 octahedra that share corners with six equivalent PbTe2S4 octahedra and edges with twelve PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.18 Å. All Pb–S bond lengths are 3.16 Å. Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six equivalent TePb6 octahedra, edges with four equivalent TePb6 octahedra, and edges with eight equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1655716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}