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Title: Materials Data on As3Pb5ClO9 by Materials Project

Abstract

Pb5As3O9Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are two shorter (2.30 Å) and one longer (2.64 Å) Pb–O bond lengths. The Pb–Cl bond length is 3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are three shorter (2.67 Å) and three longer (2.76 Å) Pb–O bond lengths. The Pb–Cl bond length is 2.92 Å. In the third Pb2+ site, Pb2+ is bonded to six equivalent O2- atoms to form distorted face-sharing PbO6 octahedra. There are three shorter (2.43 Å) and three longer (2.91 Å) Pb–O bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As3+ atom. Inmore » the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. Cl1- is bonded in a trigonal pyramidal geometry to four Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-649619
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; As3Pb5ClO9; As-Cl-O-Pb
OSTI Identifier:
1280905
DOI:
10.17188/1280905

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on As3Pb5ClO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280905.
Persson, Kristin, & Project, Materials. Materials Data on As3Pb5ClO9 by Materials Project. United States. doi:10.17188/1280905.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on As3Pb5ClO9 by Materials Project". United States. doi:10.17188/1280905. https://www.osti.gov/servlets/purl/1280905. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280905,
title = {Materials Data on As3Pb5ClO9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb5As3O9Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are two shorter (2.30 Å) and one longer (2.64 Å) Pb–O bond lengths. The Pb–Cl bond length is 3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are three shorter (2.67 Å) and three longer (2.76 Å) Pb–O bond lengths. The Pb–Cl bond length is 2.92 Å. In the third Pb2+ site, Pb2+ is bonded to six equivalent O2- atoms to form distorted face-sharing PbO6 octahedra. There are three shorter (2.43 Å) and three longer (2.91 Å) Pb–O bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. Cl1- is bonded in a trigonal pyramidal geometry to four Pb2+ atoms.},
doi = {10.17188/1280905},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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