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Title: Materials Data on Ge2Pb5SO12 by Materials Project

Abstract

Pb5Ge2SO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.90 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.58 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.42 Å) and three longer (2.44 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.76 Å. In the sixth Pb+3.60+ site, Pb+3.60+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the seventh Pb+3.60+ site, Pb+3.60+ is bonded in amore » 6-coordinate geometry to three O2- atoms. There are two shorter (2.39 Å) and one longer (2.48 Å) Pb–O bond lengths. In the eighth Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.60+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb+3.60+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb+3.60+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb+3.60+ and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224906
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; Ge2Pb5SO12; Ge-O-Pb-S
OSTI Identifier:
1704947
DOI:
https://doi.org/10.17188/1704947

Citation Formats

The Materials Project. Materials Data on Ge2Pb5SO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704947.
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The Materials Project. Materials Data on Ge2Pb5SO12 by Materials Project. United States. doi:https://doi.org/10.17188/1704947
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The Materials Project. 2020. "Materials Data on Ge2Pb5SO12 by Materials Project". United States. doi:https://doi.org/10.17188/1704947. https://www.osti.gov/servlets/purl/1704947. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1704947,
title = {Materials Data on Ge2Pb5SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5Ge2SO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.90 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.58 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.42 Å) and three longer (2.44 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.76 Å. In the sixth Pb+3.60+ site, Pb+3.60+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the seventh Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.39 Å) and one longer (2.48 Å) Pb–O bond lengths. In the eighth Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.60+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb+3.60+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb+3.60+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb+3.60+ and one Ge4+ atom.},
doi = {10.17188/1704947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1704947
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