DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SnPbS2 by Materials Project

Abstract

PbSnS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbSnS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.71–3.55 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded to four equivalentmore » Pb2+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing SSnPb4 square pyramids. In the third S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb2+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and four equivalent Sn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218961
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SnPbS2; Pb-S-Sn
OSTI Identifier:
1734294
DOI:
https://doi.org/10.17188/1734294

Citation Formats

The Materials Project. Materials Data on SnPbS2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1734294.
The Materials Project. Materials Data on SnPbS2 by Materials Project. United States. doi:https://doi.org/10.17188/1734294
The Materials Project. 2019. "Materials Data on SnPbS2 by Materials Project". United States. doi:https://doi.org/10.17188/1734294. https://www.osti.gov/servlets/purl/1734294. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1734294,
title = {Materials Data on SnPbS2 by Materials Project},
author = {The Materials Project},
abstractNote = {PbSnS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbSnS2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.71–3.55 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Pb2+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing SSnPb4 square pyramids. In the third S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb2+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Pb2+ and four equivalent Sn2+ atoms.},
doi = {10.17188/1734294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}