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PreprintCC BY 4.0arXiv

Ni ordering in the van der Waals gap of Ni-intercalated 2H-NbS2: from disorder through 2×2 and √3×√3 order to stripe order

  • Naveen Singh Dhami
  • Ricardo Guillermo Torres Ramirez
  • Gaurav Pransu
  • Ivo Batistić
  • Pierre Fertey
  • Erik Elkaim
  • El-Eulmi Bendeif
  • Bruno Gudac
  • Nikolina Penić
  • Naveen Kumar Chogondahalli Muniraju
  • Neven Barišić
  • Petar Popčević
1 more authors
  • Victor Balédent
Open at sourcePDFDOICite

Abstract

We report a synchrotron x-ray diffraction study of Ni-intercalated 2H-NbS2 over the range 0.18 ≤ x ≤ 0.57, with Ni contents measured by energy-dispersive x-ray spectroscopy. Powder diffraction on the whole series shows that the NbS2 host is preserved, while the Ni ions in the van der Waals gap evolve from a disordered arrangement to 2×2 order at x=1/4 and √3×√3 order at x=1/3, through a range where both motifs coexist, to an orthorhombic stripe-type order at x=0.57. The in-plane lattice parameter increases with Ni content, whereas the interlayer spacing remains nearly constant except for a pronounced minimum at x=1/4, which density-functional calculations reproduce for the ordered structure. Single-crystal diffraction on the two commensurate phases shows that the x=1/4 structure, with Ni on a single site and a trimerized Nb lattice, is free of stacking faults, whereas the chiral x=1/3 structure contains Ni on the nominally empty site, inversion twins and stacking faults of the Ni layers. The comparison between powders and crystals shows that grinding mainly degrades the stacking of the Ni layers. These results establish the structural phase diagram of NixNbS2 and the intercalant disorder to be taken into account in the interpretation of its magnetic properties.

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Cite

BibTeXRIS
BibTeX
@misc{dhami2026ordering,
  title = {{Ni ordering in the van der Waals gap of Ni-intercalated 2H-NbS$_2$: from disorder through $2\times2$ and $\sqrt3\times\sqrt3$ order to stripe order}},
  author = {Naveen Singh Dhami and Ricardo Guillermo Torres Ramirez and Gaurav Pransu and Ivo Batistić and Pierre Fertey and Erik Elkaim and El-Eulmi Bendeif and Bruno Gudac and Nikolina Penić and Naveen Kumar Chogondahalli Muniraju and Neven Barišić and Petar Popčević and Victor Balédent},
  howpublished = {arXiv},
  year = {2026},
  month = nov,
  doi = {10.48550/arxiv.2611.05699},
  eprint = {2611.05699},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2611.05699},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Ni ordering in the van der Waals gap of Ni-intercalated 2H-NbS_2: from disorder through 2×2 and √3×√3 order to stripe order
AU  - Naveen Singh Dhami
AU  - Ricardo Guillermo Torres Ramirez
AU  - Gaurav Pransu
AU  - Ivo Batistić
AU  - Pierre Fertey
AU  - Erik Elkaim
AU  - El-Eulmi Bendeif
AU  - Bruno Gudac
AU  - Nikolina Penić
AU  - Naveen Kumar Chogondahalli Muniraju
AU  - Neven Barišić
AU  - Petar Popčević
AU  - Victor Balédent
PY  - 2026
DA  - 2026/11/03
PB  - arXiv
DO  - 10.48550/arxiv.2611.05699
UR  - https://arxiv.org/abs/2611.05699
AB  - We report a synchrotron x-ray diffraction study of Ni-intercalated 2H-NbS_2 over the range 0.18 ≤ x ≤ 0.57, with Ni contents measured by energy-dispersive x-ray spectroscopy. Powder diffraction on the whole series shows that the NbS_2 host is preserved, while the Ni ions in the van der Waals gap evolve from a disordered arrangement to 2×2 order at x=1/4 and √3×√3 order at x=1/3, through a range where both motifs coexist, to an orthorhombic stripe-type order at x=0.57. The in-plane lattice parameter increases with Ni content, whereas the interlayer spacing remains nearly constant except for a pronounced minimum at x=1/4, which density-functional calculations reproduce for the ordered structure. Single-crystal diffraction on the two commensurate phases shows that the x=1/4 structure, with Ni on a single site and a trimerized Nb lattice, is free of stacking faults, whereas the chiral x=1/3 structure contains Ni on the nominally empty site, inversion twins and stacking faults of the Ni layers. The comparison between powders and crystals shows that grinding mainly degrades the stacking of the Ni layers. These results establish the structural phase diagram of Ni_xNbS_2 and the intercalant disorder to be taken into account in the interpretation of its magnetic properties.
ER  -