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Title: Materials Data on Si(PbSe2)2 by Materials Project

Abstract

SiPb2Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.74 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom.

Publication Date:
Other Number(s):
mp-27532
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; Si(PbSe2)2; Pb-Se-Si
OSTI Identifier:
1201757
DOI:
https://doi.org/10.17188/1201757

Citation Formats

The Materials Project. Materials Data on Si(PbSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201757.
The Materials Project. Materials Data on Si(PbSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1201757
The Materials Project. 2020. "Materials Data on Si(PbSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1201757. https://www.osti.gov/servlets/purl/1201757. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1201757,
title = {Materials Data on Si(PbSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SiPb2Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.74 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom.},
doi = {10.17188/1201757},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}