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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 2.84 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.63 Å. In the second 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 3.04–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.84 Å. Both Pb–Br bond lengths are 3.08 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.69 Å. Se2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In themore » 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 2-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

Publication Date:
Other Number(s):
mp-655489
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:
1281312
DOI:
10.17188/1281312

Citation Formats

The Materials Project. Materials Data on Pb4SeBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281312.
The Materials Project. Materials Data on Pb4SeBr6 by Materials Project. United States. doi:10.17188/1281312.
The Materials Project. 2020. "Materials Data on Pb4SeBr6 by Materials Project". United States. doi:10.17188/1281312. https://www.osti.gov/servlets/purl/1281312. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281312,
title = {Materials Data on Pb4SeBr6 by Materials Project},
author = {The Materials Project},
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 2.84 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.63 Å. In the second 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 3.04–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.84 Å. Both Pb–Br bond lengths are 3.08 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.69 Å. Se2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to five 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 2-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 = {10.17188/1281312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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