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Schlagwörter:
Crystal atomic structure; Energy gap; Fluorine compounds; Lithium compounds; Nitrogen compounds; A: semiconductors; Band structure calculation; Calcium atom; Charge balances; Compound features; Crystal structure refinement; Fluorine atoms; Lithium atoms; Nitrogen atom; Spectroscopy data; Chromium compounds
Zusammenfassung:
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
