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Title: Materials Data on P3Pb5ClO12 by Materials Project

Abstract

Pb5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two 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 2.63–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.69 Å. Both Pb–Cl bond lengths are 3.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504748
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; P3Pb5ClO12; Cl-O-P-Pb
OSTI Identifier:
1262037
DOI:
10.17188/1262037

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on P3Pb5ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262037.
Persson, Kristin, & Project, Materials. Materials Data on P3Pb5ClO12 by Materials Project. United States. doi:10.17188/1262037.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on P3Pb5ClO12 by Materials Project". United States. doi:10.17188/1262037. https://www.osti.gov/servlets/purl/1262037. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1262037,
title = {Materials Data on P3Pb5ClO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two 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 2.63–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.69 Å. Both Pb–Cl bond lengths are 3.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.},
doi = {10.17188/1262037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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