Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra

Feng Sun; Li Wang; Constantinos C. Stoumpos

doi:10.1016/j.jssc.2016.05.018

Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb₂O[BO₂(OH)] based on anion-centered OPb₄ tetrahedra

Feng Sun, Li Wang^*, Constantinos C. Stoumpos

^*Corresponding author for this work

Chemistry

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

4 Scopus citations

Abstract

The synthesis, structure, and characterization of a new centrosymmetric borate Pb₂O[BO₂(OH)] based on anion-centered OPb₄ tetrahedra are reported. Pb₂O[BO₂(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) Å, b=5.698(3) Å, c=7.344(4) Å, β=116.277(6)°. The electronic band structure and density of states of Pb₂O[BO₂(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb²⁺ cation should be stereoactive.

Original language	English (US)
Pages (from-to)	61-66
Number of pages	6
Journal	Journal of Solid State Chemistry
Volume	240
DOIs	https://doi.org/10.1016/j.jssc.2016.05.018
State	Published - Aug 1 2016

Keywords

Anion-centered OPb
Hydrothermal synthesis
Lead borate

ASJC Scopus subject areas

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

Access to Document

10.1016/j.jssc.2016.05.018

Cite this

@article{16a3d219d16143b7b0488002a7f43831,

title = "Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra",

abstract = "The synthesis, structure, and characterization of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra are reported. Pb2O[BO2(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) {\AA}, b=5.698(3) {\AA}, c=7.344(4) {\AA}, β=116.277(6)°. The electronic band structure and density of states of Pb2O[BO2(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb2+ cation should be stereoactive.",

keywords = "Anion-centered OPb, Hydrothermal synthesis, Lead borate",

author = "Feng Sun and Li Wang and Stoumpos, {Constantinos C.}",

note = "Funding Information: This work is supported by the XJSF Grant 2013211A026 . Publisher Copyright: {\textcopyright} 2016 Elsevier Inc.",

year = "2016",

month = aug,

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doi = "10.1016/j.jssc.2016.05.018",

language = "English (US)",

volume = "240",

pages = "61--66",

journal = "Journal of Solid State Chemistry",

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T1 - Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra

AU - Sun, Feng

AU - Wang, Li

AU - Stoumpos, Constantinos C.

PY - 2016/8/1

Y1 - 2016/8/1

N2 - The synthesis, structure, and characterization of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra are reported. Pb2O[BO2(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) Å, b=5.698(3) Å, c=7.344(4) Å, β=116.277(6)°. The electronic band structure and density of states of Pb2O[BO2(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb2+ cation should be stereoactive.

AB - The synthesis, structure, and characterization of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra are reported. Pb2O[BO2(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) Å, b=5.698(3) Å, c=7.344(4) Å, β=116.277(6)°. The electronic band structure and density of states of Pb2O[BO2(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb2+ cation should be stereoactive.

KW - Anion-centered OPb

KW - Hydrothermal synthesis

KW - Lead borate

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