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Title: Materials Data on CuPbSO6 by Materials Project

Abstract

CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuPbSO6 sheet oriented in the (1, 0, -1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO5 trigonal bipyramids, and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.75 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent PbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to twomore » equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom. The O–O bond length is 1.52 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181649
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; CuPbSO6; Cu-O-Pb-S
OSTI Identifier:
1747928
DOI:
https://doi.org/10.17188/1747928

Citation Formats

The Materials Project. Materials Data on CuPbSO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747928.
The Materials Project. Materials Data on CuPbSO6 by Materials Project. United States. doi:https://doi.org/10.17188/1747928
The Materials Project. 2020. "Materials Data on CuPbSO6 by Materials Project". United States. doi:https://doi.org/10.17188/1747928. https://www.osti.gov/servlets/purl/1747928. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747928,
title = {Materials Data on CuPbSO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuPbSO6 sheet oriented in the (1, 0, -1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO5 trigonal bipyramids, and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.75 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent PbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom. The O–O bond length is 1.52 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom.},
doi = {10.17188/1747928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}