Gloriozova Natalia, Prots Yurii, Jach Franziska, Krnel Mitja, Bobnar Matej, Ormeci Alim, Grin Yuri, Höhn Peter
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.
Inorg Chem. 2023 Aug 14;62(32):12940-12946. doi: 10.1021/acs.inorgchem.3c01697. Epub 2023 Aug 3.
The quaternary nitridochromate(IV) LiSr[CrN] crystallizes in a new structure type with the non-centrosymmetric space group 2 (no. 4) with = 5.5685(7) Å, = 5.3828(8) Å, = 7.5381(1) Å, and β = 92.291(8)°. Predominant structural features of the compound are slightly nonplanar trigonal units [CrN], which are connected by three-fold coordinated lithium to form slabs in the (001) plane. Shorter Cr-N bond lengths in comparison with reported nitridochromates(III), as well as diamagnetic behavior and vibrational spectroscopy data indicate Cr(IV), which is in a good agreement with the charge balance. According to electronic structure calculations, the compound is a semiconductor with a band gap of 1.19 eV.
四元氮铬酸盐(IV) LiSr[CrN]以一种新的结构类型结晶，其空间群为非中心对称的2（编号4），a = 5.5685(7) Å，b = 5.3828(8) Å，c = 7.5381(1) Å，β = 92.291(8)°。该化合物的主要结构特征是略呈非平面的三角单元[CrN]，它们通过三配位的锂连接，在(001)平面形成层板。与报道的氮铬酸盐(III)相比，Cr-N键长较短，以及抗磁性行为和振动光谱数据表明存在Cr(IV)，这与电荷平衡良好吻合。根据电子结构计算，该化合物是一种带隙为1.19 eV的半导体。
