Ca3[BN2]I3: The First Halide‐Rich Alkaline Earth Nitrido­borate with Isolated [BN2]3– Units1. Issue 11 (14th August 2015)

• Record Type: Journal Article
• Authors: Ezgi Toros, Turna; Yahyaoglu, Müjde; Aydemir, Umut; Drathen, Christina; Akselrud, Lev; Prots, Yurii; Höhn, Peter; Somer, Mehmet
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 641:Issue 11(2015)
• Page Start: 2014
• Page End: 2019
• Publication Date: 2015-08-14
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201500285
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The title compound Ca₃[BN₂]I₃ was obtained from reactions of mixtures of the starting materials Ca₃[BN₂]₂ and CaI₂ in a 1:4 ratio in sealed Nb tubes at 1223 K. The crystal structure was solved from powder synchrotron diffraction data. Ca₃[BN₂]I₃ is the first example of a halide‐rich nitridoborate crystallizing in the rhombohedral space group <italic>R</italic>32 [no. 155, Pearson code: <italic>hR</italic>96; <italic>Z</italic> = 12; <italic>a</italic> = 16.70491(2) Å, <italic>c</italic> = 12.41024(2) Å]. The crystal structure is built up by two interpenetrating networks of condensed edge‐sharing [BN₂]@Ca₆ and [□]@I₆ trigonal antiprisms (□ = void). In Ca₃[BN₂]I₃ two crystallograhically distinct [BN₂]^3– anions are present with <italic>d</italic>(B1–N) = 1.393(2) Å and <italic>d</italic>(B2–N) = 1.369(9) Å. Their bond angles are practically linear, varying only slightly: N–B1–N = 179(1)° and N–B2–N = 180°. Vibrational spectra were interpreted based on the <italic>D</italic>_{∞<italic>h</italic>} symmetry of the discrete linear [N–B–N]^3– moieties, considering the site symmetry reduction and the presence of two distinct [BN₂]^3– groups.</p> </abstract>