Crystal structure predictions: The crystal and electronic structure of Zr1-δ V1+δ As

Enkhtsetseg Dashjav, Chi-Shen Lee, Holger Kleinke*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Zr1-δV1+δAs is accessible via arc-melting of different mixtures of ZrAs, VAs, Zr, and V. It crystallizes in the tetragonal La2Sb type, with a phase range of -0.43(4)≤δ≤0.15(1). The lattice dimensions (a = 382.4(1)pm, c = 1486.8(6)pm for Zr1.43(4)V0.57As; and a = 375.77(7) pm, c = 1400.2(3)pm for Zr0.55(1)V1.15AS) strongly depend on δ because of the different sizes of the Zr and V atoms. The ZrVAs structure comprises sheets of (empty) M6 octahedra, whose triangular faces are capped by the main group atoms Q. The sheets are interconnected via M-Q bonds to a truly three-dimensional structure. Like in the isostructural ZrTiAs, the smaller 3d M atom prefers the site in the densely packed square planes. In addition to the dominating M-As bonds, the structure comprises strong M-M bonding. Independent of the exact Zr:V ratio, Zr1-δV1+δAs is calculated to have three-dimensional metallic properties.

Original languageEnglish
Pages (from-to)96-102
Number of pages7
JournalJournal of Solid State Chemistry
Issue number1
StatePublished - 15 Nov 2002


  • Arsenides
  • Crystal structure
  • Electronic structure
  • Structure map

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