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Title: Materials Data on As3Pb5ClO9 by Materials Project

Abstract

Pb5As3O9Cl 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 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. Both Pb–Cl bond lengths are 3.18 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pb2+ and one As3+ atom to form distorted OAsPb3 tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OAsPb3 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form ClPb6 octahedra that share corners with six equivalent OAsPb3more » tetrahedra and faces with two equivalent ClPb6 octahedra.« less

Publication Date:
Other Number(s):
mp-510724
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:
1263067
DOI:
https://doi.org/10.17188/1263067

Citation Formats

The Materials Project. Materials Data on As3Pb5ClO9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1263067.
The Materials Project. Materials Data on As3Pb5ClO9 by Materials Project. United States. doi:https://doi.org/10.17188/1263067
The Materials Project. 2017. "Materials Data on As3Pb5ClO9 by Materials Project". United States. doi:https://doi.org/10.17188/1263067. https://www.osti.gov/servlets/purl/1263067. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1263067,
title = {Materials Data on As3Pb5ClO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb5As3O9Cl 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 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. Both Pb–Cl bond lengths are 3.18 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pb2+ and one As3+ atom to form distorted OAsPb3 tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OAsPb3 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form ClPb6 octahedra that share corners with six equivalent OAsPb3 tetrahedra and faces with two equivalent ClPb6 octahedra.},
doi = {10.17188/1263067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}