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Nitridochromate(IV) fluoride - LiCa8[CrN3]2N2F

MPS-Authors
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Gloriozova,  Natalia
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Yurii
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons265604

Krnel,  Mitja
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Burkhardt,  Ulrich
Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Schmidt,  Marcus
Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Jach,  Franziska
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126657

Hoehn,  Peter
Peter Höhn, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126626

Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Gloriozova, N., Prots, Y., Krnel, M., Burkhardt, U., Schmidt, M., Ormeci, A., et al. (2024). Nitridochromate(IV) fluoride - LiCa8[CrN3]2N2F. Dalton Transactions, 53, 5827-5835. doi:10.1039/d4dt00283k.


Cite as: https://hdl.handle.net/21.11116/0000-000F-2527-C
Abstract
LiCa8[CrIVN3]2N2F (Pnnm (58), a = 17.5230(13) Å, b = 7.3379(5) Å, c = 4.9433(4) Å) is an example of a multinary nitridochromate fluoride, that provides additional information on almost elusive tetravalent nitridochromates. Shorter Cr-N bond lengths compared to those in the previously reported nitridochromates(iii), as well as diamagnetic behavior and vibrational spectroscopy data suggest Cr(iv), which is in good agreement with the charge balance and crystal structure refinement. According to band structure calculations, LiCa8[CrIVN3]2N2F is a semiconductor with a band gap of 1.1 eV. The compound features trigonal planar [CrN3]5− units of Cs symmetry, and lithium, calcium, nitrogen and fluorine atoms arranged in a fragment of the rock salt type structure. © 2024 The Royal Society of Chemistry