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Title: Materials Data on P3Pb5O13 by Materials Project

Abstract

Pb5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.09 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.06 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.05 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bondedmore » in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Pb+2.40+ atoms to form face-sharing OPb6 octahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199839
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; P3Pb5O13; O-P-Pb
OSTI Identifier:
1746980
DOI:
https://doi.org/10.17188/1746980

Citation Formats

The Materials Project. Materials Data on P3Pb5O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746980.
The Materials Project. Materials Data on P3Pb5O13 by Materials Project. United States. doi:https://doi.org/10.17188/1746980
The Materials Project. 2020. "Materials Data on P3Pb5O13 by Materials Project". United States. doi:https://doi.org/10.17188/1746980. https://www.osti.gov/servlets/purl/1746980. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746980,
title = {Materials Data on P3Pb5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.09 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.06 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.05 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Pb+2.40+ atoms to form face-sharing OPb6 octahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.},
doi = {10.17188/1746980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}