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Title: Materials Data on Cu2Pb(SeO3)3 by Materials Project

Abstract

PbCu2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.88 Å. In the second Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.64 Å. There are six inequivalent Se+3.33+more » sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-579463
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; Cu2Pb(SeO3)3; Cu-O-Pb-Se
OSTI Identifier:
1276700
DOI:
https://doi.org/10.17188/1276700

Citation Formats

The Materials Project. Materials Data on Cu2Pb(SeO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276700.
The Materials Project. Materials Data on Cu2Pb(SeO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1276700
The Materials Project. 2020. "Materials Data on Cu2Pb(SeO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1276700. https://www.osti.gov/servlets/purl/1276700. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1276700,
title = {Materials Data on Cu2Pb(SeO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {PbCu2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.88 Å. In the second Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.64 Å. There are six inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom.},
doi = {10.17188/1276700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}