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Title: Materials Data on Cs4Pb9 by Materials Project

Abstract

Cs4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.94–4.26 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.17–4.47 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.98–4.61 Å. In the fourth Cs site, Cs is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.99–4.65 Å. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to five Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances rangingmore » from 3.14–3.50 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) Pb–Pb bond lengths. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.20 Å. In the fifth Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.33 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. The Pb–Pb bond length is 3.43 Å. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. The Pb–Pb bond length is 3.24 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.21 Å. In the ninth Pb site, Pb is bonded in a 1-coordinate geometry to four Cs and four Pb atoms.« less

Publication Date:
Other Number(s):
mp-574070
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; Cs4Pb9; Cs-Pb
OSTI Identifier:
1276546
DOI:
10.17188/1276546

Citation Formats

The Materials Project. Materials Data on Cs4Pb9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276546.
The Materials Project. Materials Data on Cs4Pb9 by Materials Project. United States. doi:10.17188/1276546.
The Materials Project. 2020. "Materials Data on Cs4Pb9 by Materials Project". United States. doi:10.17188/1276546. https://www.osti.gov/servlets/purl/1276546. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276546,
title = {Materials Data on Cs4Pb9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.94–4.26 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.17–4.47 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.98–4.61 Å. In the fourth Cs site, Cs is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.99–4.65 Å. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to five Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.50 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) Pb–Pb bond lengths. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.20 Å. In the fifth Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.33 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. The Pb–Pb bond length is 3.43 Å. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. The Pb–Pb bond length is 3.24 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.21 Å. In the ninth Pb site, Pb is bonded in a 1-coordinate geometry to four Cs and four Pb atoms.},
doi = {10.17188/1276546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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