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Title: Materials Data on CuPb4(SO7)2 by Materials Project

Abstract

CuPb4(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are two inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded to five O2- atoms to form PbO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.14–2.30 Å. In the second Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb+3.50+ atoms. In the thirdmore » O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+3.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+3.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192134
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; CuPb4(SO7)2; Cu-O-Pb-S
OSTI Identifier:
1691389
DOI:
https://doi.org/10.17188/1691389

Citation Formats

The Materials Project. Materials Data on CuPb4(SO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1691389.
The Materials Project. Materials Data on CuPb4(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1691389
The Materials Project. 2019. "Materials Data on CuPb4(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1691389. https://www.osti.gov/servlets/purl/1691389. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1691389,
title = {Materials Data on CuPb4(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPb4(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are two inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded to five O2- atoms to form PbO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.14–2.30 Å. In the second Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+3.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+3.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1691389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}