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Title: Materials Data on P6(Pb2O5)5 by Materials Project

Abstract

P6(Pb2O5)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.04 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.00 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.08 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.10 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to formmore » distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.95 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–3.00 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.98 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-677454
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; P6(Pb2O5)5; O-P-Pb
OSTI Identifier:
1283347
DOI:
https://doi.org/10.17188/1283347

Citation Formats

The Materials Project. Materials Data on P6(Pb2O5)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283347.
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The Materials Project. Materials Data on P6(Pb2O5)5 by Materials Project. United States. doi:https://doi.org/10.17188/1283347
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The Materials Project. 2020. "Materials Data on P6(Pb2O5)5 by Materials Project". United States. doi:https://doi.org/10.17188/1283347. https://www.osti.gov/servlets/purl/1283347. Pub date:Sat May 30 00:00:00 EDT 2020
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@article{osti_1283347,
title = {Materials Data on P6(Pb2O5)5 by Materials Project},
author = {The Materials Project},
abstractNote = {P6(Pb2O5)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.04 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.00 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.08 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.10 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.95 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–3.00 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.98 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.},
doi = {10.17188/1283347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 30 00:00:00 EDT 2020},
month = {Sat May 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1283347
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