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Title: Materials Data on Sn4Te5Pb by Materials Project

Abstract

PbSn4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four 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 (3.20 Å) and two longer (3.28 Å) Pb–Te bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six SnTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one PbTe6 octahedra, corners with five SnTe6 octahedra, and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. There are four inequivalent Te2- sites. In the first Te2-more » site, Te2- is bonded to one Pb2+ and five Sn2+ atoms to form a mixture of corner and edge-sharing TeSn5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 TeSn2Pb4 octahedra and edges with twelve TeSn5Pb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. The Te–Sn bond length is 3.26 Å.« less

Publication Date:
Other Number(s):
mp-1219009
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; Sn4Te5Pb; Pb-Sn-Te
OSTI Identifier:
1653094
DOI:
https://doi.org/10.17188/1653094

Citation Formats

The Materials Project. Materials Data on Sn4Te5Pb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653094.
The Materials Project. Materials Data on Sn4Te5Pb by Materials Project. United States. doi:https://doi.org/10.17188/1653094
The Materials Project. 2020. "Materials Data on Sn4Te5Pb by Materials Project". United States. doi:https://doi.org/10.17188/1653094. https://www.osti.gov/servlets/purl/1653094. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1653094,
title = {Materials Data on Sn4Te5Pb by Materials Project},
author = {The Materials Project},
abstractNote = {PbSn4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four 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 (3.20 Å) and two longer (3.28 Å) Pb–Te bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six SnTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one PbTe6 octahedra, corners with five SnTe6 octahedra, and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Pb2+ and five Sn2+ atoms to form a mixture of corner and edge-sharing TeSn5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 TeSn2Pb4 octahedra and edges with twelve TeSn5Pb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. The Te–Sn bond length is 3.26 Å.},
doi = {10.17188/1653094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}