skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pb4SeBr6 by Materials Project

Abstract

Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.88 Å. There are a spread of Pb–Br bond distances ranging from 3.08–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.07–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.87 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.10–3.40 Å. Se2- is bonded in a 3-coordinate geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to fourmore » Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630927
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; Pb4SeBr6; Br-Pb-Se
OSTI Identifier:
1279027
DOI:
10.17188/1279027

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pb4SeBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279027.
Persson, Kristin, & Project, Materials. Materials Data on Pb4SeBr6 by Materials Project. United States. doi:10.17188/1279027.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pb4SeBr6 by Materials Project". United States. doi:10.17188/1279027. https://www.osti.gov/servlets/purl/1279027. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1279027,
title = {Materials Data on Pb4SeBr6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.88 Å. There are a spread of Pb–Br bond distances ranging from 3.08–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.07–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.87 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.10–3.40 Å. Se2- is bonded in a 3-coordinate geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.},
doi = {10.17188/1279027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: