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) |
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Pages (from-to) | 61-66 |
Number of pages | 6 |
Journal | Journal of Solid State Chemistry |
Volume | 240 |
DOIs | |
State | Published - Aug 1 2016 |
Funding
This work is supported by the XJSF Grant 2013211A026 .
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