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Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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K3Yb2(BO3)3 and Rb3Yb2(BO3)3: Two Rare-Earth Borate Ultraviolet Nonlinear Optical Crystals.

Jingjing Xu1, Huili Zhang1, Xuemei Shi1

  • 1State Key Laboratory of Crystal Materials, Tianjin Key Laboratory of Functional Crystal Materials, Institute of Functional Crystal, College of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384, China.

Inorganic Chemistry
|July 2, 2026
PubMed
Summary
This summary is machine-generated.

Two new noncentrosymmetric borate crystals, K3Yb2(BO3)3 and Rb3Yb2(BO3)3, were synthesized. These materials exhibit promising second harmonic generation (SHG) responses and high thermal stability for optical applications.

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Area of Science:

  • Solid-state chemistry
  • Materials science
  • Crystallography

Background:

  • Noncentrosymmetric borate crystals are crucial for nonlinear optical (NLO) applications.
  • Developing novel borate materials with enhanced NLO properties and thermal stability remains a key research area.

Purpose of the Study:

  • To synthesize and characterize two new rare-earth alkali metal borates, K3Yb2(BO3)3 and Rb3Yb2(BO3)3.
  • To investigate their second harmonic generation (SHG) properties, birefringence, UV-Vis absorption, and thermal stability.
  • To elucidate the relationship between their crystal structure and macroscopic optical properties using first-principles calculations.

Main Methods:

  • High-temperature solution method for crystal synthesis.
  • Second harmonic generation (SHG) measurements.
  • Birefringence measurements.
  • UV-Vis spectroscopy to determine UV cutoff edges and band gaps.
  • Thermogravimetric analysis (TGA) for thermal stability.
  • First-principles calculations for theoretical analysis.

Main Results:

  • Successful synthesis of K3Yb2(BO3)3 and Rb3Yb2(BO3)3 via high-temperature solution method.
  • Observed SHG responses of 0.39 × KH2PO4 (KDP) for K3Yb2(BO3)3 and 0.22 × KDP for Rb3Yb2(BO3)3.
  • Moderate birefringence values of 0.029 and 0.035 at 546 nm, respectively.
  • UV cutoff edges at 237 nm (K3Yb2(BO3)3) and 240 nm (Rb3Yb2(BO3)3), corresponding to band gaps of 4.68 eV and 4.61 eV.
  • High thermal stability with decomposition temperatures of 942 °C (K3Yb2(BO3)3) and 885 °C (Rb3Yb2(BO3)3).
  • First-principles calculations indicated that optical polarizability arises from the synergistic effects of BO3 units and rare-earth polyhedra.

Conclusions:

  • K3Yb2(BO3)3 and Rb3Yb2(BO3)3 are promising noncentrosymmetric borate crystals with significant NLO properties and excellent thermal stability.
  • The synergistic interaction between BO3 units and rare-earth polyhedra is key to their optical performance.
  • These findings contribute to the rational design of novel borate-based NLO materials.