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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)61-66
Number of pages6
JournalJournal of Solid State Chemistry
Volume240
DOIs
StatePublished - 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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