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Ca4As3 - a new binary calcium arsenide.

Andrea V Hoffmann1, Viktor Hlukhyy1, Thomas F Fässler1

  • 1Technische Universität München, Department of Chemistry, Lichtenbergstr. 4, 85747 Garching, Germany.

Acta Crystallographica. Section E, Crystallographic Communications
|February 13, 2016
PubMed
Summary

The crystal structure of tetra-calcium triarsenide (Ca4As3) was determined using X-ray diffraction. This study reveals Ca4As3 as a Zintl phase, featuring isolated arsenide anions and arsenide dumbbells.

Keywords:
Zintl phasearsenidecrystal structure

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Materials science

Background:

  • Binary compounds offer fundamental insights into chemical bonding.
  • Arsenides are known to form diverse crystal structures and exhibit interesting electronic properties.

Purpose of the Study:

  • To determine the crystal structure of the binary compound tetra-calcium triarsenide (Ca4As3).
  • To classify Ca4As3 within known structural families and understand its bonding characteristics.

Main Methods:

  • Single-crystal X-ray diffraction was employed to analyze the crystalline structure of Ca4As3.
  • The collected diffraction data were used to determine the unit cell parameters and atomic positions.

Main Results:

  • Ca4As3 crystallizes in the Ba4P3 structure type, similar to isotypic Strontium arsenide (Sr4As3).
  • The unit cell contains 32 calcium cations (Ca2+) and 16 isolated arsenide anions (As3-).
  • Four centrosymmetric arsenide dumbbells ([As2]4-) with a single As-As bond were identified, confirming Ca4As3 as a Zintl phase.

Conclusions:

  • The crystal structure of Ca4As3 is elucidated, revealing its classification as a Zintl phase.
  • The presence of isolated As3- anions and [As2]4- dumbbells highlights the unique bonding in this calcium arsenide compound.
  • This finding contributes to the understanding of structure-property relationships in binary arsenides.