A high-pressure phase with a non-centrosymmetric crystal structure in the PbSe–PbBr2 system

Danrui Ni; Shu Guo; Kelly M. Powderly; Ruidan Zhong; Robert J. Cava

doi:10.1016/j.jssc.2019.120982

A high-pressure phase with a non-centrosymmetric crystal structure in the PbSe–PbBr₂ system

Danrui Ni, Shu Guo, Kelly M. Powderly, Ruidan Zhong, Robert J. Cava

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

We report Pb₃Se₂Br₂, a lead chalcogenide halide that has not been described in the ambient pressure PbSe–PbBr₂ system, synthesized using a high-pressure solid-state method at 4 GPa and 700 °C. Its crystal structure is determined by single crystal X-ray diffraction to be body centered cubic and non-centrosymmetric (Th₃P₄ structure type, space group I4‾3d, #220) with a = 9.3200(4) Å at room temperature and ambient pressure, where it appears to be a metastable phase. The Pb atoms are coordinated by eight anions in a dodecahedron, with Se and Br occupying the same crystallographic site in a disordered 1:1 ratio to yield a normal valence compound. Pb₃Se₂Br₂ is a semiconductor with an indirect band gap of 1.48 eV, determined by diffuse reflectance measurements. The indirect band gap is theoretically supported by density functional theory calculations.

Original language	English (US)
Article number	120982
Journal	Journal of Solid State Chemistry
Volume	280
DOIs	https://doi.org/10.1016/j.jssc.2019.120982
State	Published - Dec 2019

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Keywords

High pressure synthesis
Lead chalcogenide halide
Non-centrosymmetric structure
Single crystal X-ray diffraction
Solid state reaction

Access to Document

10.1016/j.jssc.2019.120982

Cite this

@article{4e259028c1e84efbb214333408d8b559,

title = "A high-pressure phase with a non-centrosymmetric crystal structure in the PbSe–PbBr2 system",

abstract = "We report Pb3Se2Br2, a lead chalcogenide halide that has not been described in the ambient pressure PbSe–PbBr2 system, synthesized using a high-pressure solid-state method at 4 GPa and 700 °C. Its crystal structure is determined by single crystal X-ray diffraction to be body centered cubic and non-centrosymmetric (Th3P4 structure type, space group I4‾3d, #220) with a = 9.3200(4) {\AA} at room temperature and ambient pressure, where it appears to be a metastable phase. The Pb atoms are coordinated by eight anions in a dodecahedron, with Se and Br occupying the same crystallographic site in a disordered 1:1 ratio to yield a normal valence compound. Pb3Se2Br2 is a semiconductor with an indirect band gap of 1.48 eV, determined by diffuse reflectance measurements. The indirect band gap is theoretically supported by density functional theory calculations.",

keywords = "High pressure synthesis, Lead chalcogenide halide, Non-centrosymmetric structure, Single crystal X-ray diffraction, Solid state reaction",

author = "Danrui Ni and Shu Guo and Powderly, {Kelly M.} and Ruidan Zhong and Cava, {Robert J.}",

note = "Funding Information: This work was supported by the ARO-sponsored MURI on Topological Insulators, grant W911NF-1210461 . K.M.P. acknowledges the support of the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1656466 . Publisher Copyright: {\textcopyright} 2019 Elsevier Inc.",

year = "2019",

month = dec,

doi = "10.1016/j.jssc.2019.120982",

language = "English (US)",

volume = "280",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

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TY - JOUR

T1 - A high-pressure phase with a non-centrosymmetric crystal structure in the PbSe–PbBr2 system

AU - Ni, Danrui

AU - Guo, Shu

AU - Powderly, Kelly M.

AU - Zhong, Ruidan

AU - Cava, Robert J.

N1 - Funding Information: This work was supported by the ARO-sponsored MURI on Topological Insulators, grant W911NF-1210461 . K.M.P. acknowledges the support of the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1656466 . Publisher Copyright: © 2019 Elsevier Inc.

PY - 2019/12

Y1 - 2019/12

N2 - We report Pb3Se2Br2, a lead chalcogenide halide that has not been described in the ambient pressure PbSe–PbBr2 system, synthesized using a high-pressure solid-state method at 4 GPa and 700 °C. Its crystal structure is determined by single crystal X-ray diffraction to be body centered cubic and non-centrosymmetric (Th3P4 structure type, space group I4‾3d, #220) with a = 9.3200(4) Å at room temperature and ambient pressure, where it appears to be a metastable phase. The Pb atoms are coordinated by eight anions in a dodecahedron, with Se and Br occupying the same crystallographic site in a disordered 1:1 ratio to yield a normal valence compound. Pb3Se2Br2 is a semiconductor with an indirect band gap of 1.48 eV, determined by diffuse reflectance measurements. The indirect band gap is theoretically supported by density functional theory calculations.

AB - We report Pb3Se2Br2, a lead chalcogenide halide that has not been described in the ambient pressure PbSe–PbBr2 system, synthesized using a high-pressure solid-state method at 4 GPa and 700 °C. Its crystal structure is determined by single crystal X-ray diffraction to be body centered cubic and non-centrosymmetric (Th3P4 structure type, space group I4‾3d, #220) with a = 9.3200(4) Å at room temperature and ambient pressure, where it appears to be a metastable phase. The Pb atoms are coordinated by eight anions in a dodecahedron, with Se and Br occupying the same crystallographic site in a disordered 1:1 ratio to yield a normal valence compound. Pb3Se2Br2 is a semiconductor with an indirect band gap of 1.48 eV, determined by diffuse reflectance measurements. The indirect band gap is theoretically supported by density functional theory calculations.

KW - High pressure synthesis

KW - Lead chalcogenide halide

KW - Non-centrosymmetric structure

KW - Single crystal X-ray diffraction

KW - Solid state reaction

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