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Title: Materials Data on Pb3SeO5 by Materials Project

Abstract

Pb3SeO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Pb3SeO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.77 Å. Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one Se2- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510293
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; Pb3SeO5; O-Pb-Se
OSTI Identifier:
1262877
DOI:
10.17188/1262877

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pb3SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262877.
Persson, Kristin, & Project, Materials. Materials Data on Pb3SeO5 by Materials Project. United States. doi:10.17188/1262877.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pb3SeO5 by Materials Project". United States. doi:10.17188/1262877. https://www.osti.gov/servlets/purl/1262877. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262877,
title = {Materials Data on Pb3SeO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb3SeO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Pb3SeO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.77 Å. Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one Se2- atom.},
doi = {10.17188/1262877},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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