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Title: Materials Data on Sb6Pb6Se17 by Materials Project

Abstract

Pb6Sb6Se17 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.02–3.53 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 2.94–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.11–3.44 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.61–3.29 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.33 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharingmore » SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–2.96 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth Se2- site, Se2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeSb4Pb square pyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the sixth Se2- site, Se2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SeSbPb4 square pyramids. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to four Pb2+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Pb2+ and two equivalent Se2- atoms. In the ninth Se2- site, Se2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeSb4Pb square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1219703
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; Sb6Pb6Se17; Pb-Sb-Se
OSTI Identifier:
1732952
DOI:
https://doi.org/10.17188/1732952

Citation Formats

The Materials Project. Materials Data on Sb6Pb6Se17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732952.
The Materials Project. Materials Data on Sb6Pb6Se17 by Materials Project. United States. doi:https://doi.org/10.17188/1732952
The Materials Project. 2019. "Materials Data on Sb6Pb6Se17 by Materials Project". United States. doi:https://doi.org/10.17188/1732952. https://www.osti.gov/servlets/purl/1732952. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732952,
title = {Materials Data on Sb6Pb6Se17 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb6Sb6Se17 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.02–3.53 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 2.94–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.11–3.44 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.61–3.29 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.33 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–2.96 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth Se2- site, Se2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeSb4Pb square pyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the sixth Se2- site, Se2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SeSbPb4 square pyramids. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to four Pb2+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Pb2+ and two equivalent Se2- atoms. In the ninth Se2- site, Se2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeSb4Pb square pyramids.},
doi = {10.17188/1732952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}