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

3 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

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Sun, F., Wang, L., & Stoumpos, C. C. (2016). Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb₂O[BO₂(OH)] based on anion-centered OPb₄ tetrahedra. Journal of Solid State Chemistry, 240, 61-66. https://doi.org/10.1016/j.jssc.2016.05.018

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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.",

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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.

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