Gloriozova Natalia, Prots Yurii, Krnel Mitja, Burkhardt Ulrich, Schmidt Marcus, Ormeci Alim, Jach Franziska, Höhn Peter, Grin Yuri
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany.
Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany.
Dalton Trans. 2024 Mar 26;53(13):5827-5835. doi: 10.1039/d4dt00283k.
LiCa[CrN]NF ( (#58), = 17.5230(13) Å, = 7.3379(5) Å, = 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, LiCa[CrN]NF is a semiconductor with a band gap of 1.1 eV. The compound features trigonal planar [CrN] units of symmetry, and lithium, calcium, nitrogen and fluorine atoms arranged in a fragment of the rock salt type structure.
LiCa[CrN]NF（#58，a = 17.5230(13) Å，b = 7.3379(5) Å，c = 4.9433(4) Å）是一种多元氮铬酸盐氟化物的例子，它提供了关于几乎难以捉摸的四价氮铬酸盐的更多信息。与先前报道的氮铬酸盐（III）相比，Cr-N键长更短，以及抗磁性行为和振动光谱数据表明存在Cr(IV)，这与电荷平衡和晶体结构精修结果高度吻合。根据能带结构计算，LiCa[CrN]NF是一种带隙为1.1 eV的半导体。该化合物具有对称的三角平面[CrN]单元，锂、钙、氮和氟原子以岩盐型结构的片段形式排列。
