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The orthorhombic-to-monoclinic phase transition in NbCrP – Peierls distortion of the chromium chain

  • Christian Paulsen , Jutta Kösters , Stefan Seidel , Yoshiki Kuwata , Hisashi Kotegawa , Hideki Tou , Hitoshi Sugawara , Hisatomo Harima and Rainer Pöttgen EMAIL logo
Published/Copyright: December 2, 2021
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 237 Issue 1-3

Abstract

The equiatomic metal-rich phosphide NbCrP shows a structural phase transition around 125 K. The structures of the high- and low-temperature modifications were refined from single crystal X-ray diffractometer data of an un-twinned crystal: TiNiSi type, Pnma, a = 619.80(2), b = 353.74(4), c = 735.24(6) pm, wR = 0.0706, 288 F 2 values, 20 variables at 240 K and P121/c1, a = 630.59(3), b = 739.64(4), c = 933.09(5) pm, β = 132.491(6)°, wR = 0.0531, 1007 F 2 values, 57 variables at 90 K. The structural phase transition is of a classical Peierls type. The equidistant chromium chain in HT-NbCrP (353.7 pm Cr–Cr) splits pairwise into shorter (315.2 pm) and longer (373.2 pm) Cr–Cr distances. This goes along with a strengthening of Cr–P bonding. The superstructure formation is discussed on the basis of a group–subgroup scheme. Electronic structure calculations show a lifting of band degeneracy. Protection of the non-symmorphic symmetry of space group Pnma is crucial for the phase transition. The estimated charge modulation is consistent with the interpretation as Peierls transition.

Keywords: Bärnighausen tree; group–subgroup scheme; phosphide; superstructure
Corresponding author: Rainer Pöttgen, Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-10-10
Accepted: 2021-11-15
Published Online: 2021-12-02
Published in Print: 2022-03-28

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Micro Review
  4. Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials
  5. Inorganic Crystal Structures (Original Paper)
  6. The orthorhombic-to-monoclinic phase transition in NbCrP – Peierls distortion of the chromium chain
  7. Halide-sodalites: thermal expansion, decomposition and the Lindemann criterion
  8. RE3Rh2Sn4 (RE = Y, Gd–Tm, Lu) – first stannides with Lu3Co2In4 type structure
  9. Scandium–copper–indides deriving from the ZrNiAl and MnCu2Al type structures
  10. Syntheses, crystallographic characterization, and structural relations of Rb[SCN]
  11. Organic and Metalorganic Crystal Structures (Original Paper)
  12. Unique supramolecular assembly of a synthetic achiral α, γ-hybrid tripeptide
https://doi.org/10.1515/zkri-2021-2058
Keywords for this article
Bärnighausen tree; group–subgroup scheme; phosphide; superstructure

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Micro Review
  4. Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials
  5. Inorganic Crystal Structures (Original Paper)
  6. The orthorhombic-to-monoclinic phase transition in NbCrP – Peierls distortion of the chromium chain
  7. Halide-sodalites: thermal expansion, decomposition and the Lindemann criterion
  8. RE3Rh2Sn4 (RE = Y, Gd–Tm, Lu) – first stannides with Lu3Co2In4 type structure
  9. Scandium–copper–indides deriving from the ZrNiAl and MnCu2Al type structures
  10. Syntheses, crystallographic characterization, and structural relations of Rb[SCN]
  11. Organic and Metalorganic Crystal Structures (Original Paper)
  12. Unique supramolecular assembly of a synthetic achiral α, γ-hybrid tripeptide
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