Ca3[BN2]I3: The First Halide‐Rich Alkaline Earth Nitridoborate with Isolated [BN2]3– Units |
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| Authors: | Turna Ezgi Toros Müjde Yahyaoglu Umut Aydemir Christina Drathen Lev Akselrud Yurii Prots Peter Höhn Mehmet Somer |
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| Institution: | 1. Department of Chemistry, Ko? University, Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey;2. Applied Physics & Materials Science, California Institute of Technology, 1200 E. California Blvd, 91125 Pasadena, CA, USA;3. European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France;4. Department of Inorganic Chemistry, Ivan Franko National University, Kyryla and Metodia Uliza 6, 79005 Lviv, Ukraine;5. Chemische Metallkunde, Max‐Planck‐Institut für Chemische Physik fester Stoffe, N?thnitzer Str. 40, 01187 Dresden, Germany |
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| Abstract: | The title compound Ca3BN2]I3 was obtained from reactions of mixtures of the starting materials Ca3BN2]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. Ca3BN2]I3 is the first example of a halide‐rich nitridoborate crystallizing in the rhombohedral space group R32 no. 155, Pearson code: hR96; Z = 12; a = 16.70491(2) Å, c = 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 Ca3BN2]I3 two crystallograhically distinct BN2]3– anions are present with d(B1–N) = 1.393(2) Å and d(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 D∞h symmetry of the discrete linear N–B–N]3– moieties, considering the site symmetry reduction and the presence of two distinct BN2]3– groups. |
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| Keywords: | Nitridoborate‐halides Double salts Calcium Crystal structures Vibrational spectroscopy |
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