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Title: Materials Data on CuPPb2SO9 by Materials Project

Abstract

CuPb2PSO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.54 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1193692
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; CuPPb2SO9; Cu-O-P-Pb-S
OSTI Identifier:
1705511
DOI:
https://doi.org/10.17188/1705511

Citation Formats

The Materials Project. Materials Data on CuPPb2SO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705511.
The Materials Project. Materials Data on CuPPb2SO9 by Materials Project. United States. doi:https://doi.org/10.17188/1705511
The Materials Project. 2019. "Materials Data on CuPPb2SO9 by Materials Project". United States. doi:https://doi.org/10.17188/1705511. https://www.osti.gov/servlets/purl/1705511. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1705511,
title = {Materials Data on CuPPb2SO9 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPb2PSO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.54 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb3+ atom.},
doi = {10.17188/1705511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}