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Title: Materials Data on P3Pb5O12F by Materials Project

Abstract

Pb5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–Fmore » bond lengths. In the fifth 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 2.55–2.89 Å. In the sixth 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 2.55–2.90 Å. P5+ 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. 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. F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1220061
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; P3Pb5O12F; F-O-P-Pb
OSTI Identifier:
1753685
DOI:
https://doi.org/10.17188/1753685

Citation Formats

The Materials Project. Materials Data on P3Pb5O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753685.
The Materials Project. Materials Data on P3Pb5O12F by Materials Project. United States. doi:https://doi.org/10.17188/1753685
The Materials Project. 2020. "Materials Data on P3Pb5O12F by Materials Project". United States. doi:https://doi.org/10.17188/1753685. https://www.osti.gov/servlets/purl/1753685. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753685,
title = {Materials Data on P3Pb5O12F by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. There are one shorter (2.77 Å) and one longer (3.16 Å) Pb–F bond lengths. In the fifth 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 2.55–2.89 Å. In the sixth 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 2.55–2.90 Å. P5+ 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. 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. F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.},
doi = {10.17188/1753685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}