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Title: Synthesis and crystal structure of Ba{sub 26}B{sub 12}Si{sub 5}N{sub 27} containing [Si{sub 2}] dumbbells

Black, metallic luster, platelet single crystals of Ba{sub 26}B{sub 12}Si{sub 5}N{sub 27} were grown on a BN crucible wall by slowly cooling from 900 °C to 27 °C. X-ray diffraction analysis revealed that Ba{sub 26}B{sub 12}Si{sub 5}N{sub 27} crystallizes in an orthorhombic cell (a=17.6942(4) Å, b=34.1437(6) Å, c=10.0410(2) Å; space group Fdd2). Isolated nitridoborate anionic groups [BN{sub 2}]{sup 3–}, dumbbell-type Zintl polyanions [Si{sub 2}]{sup 2.8–}, and nitride anions N{sup 3–} are included in the structure. The structural formula is represented as (Ba{sup 2+}){sub 26}([BN{sub 2}]{sup 3–}){sub 12}[([Si{sub 2}]{sup 2.8–}){sub 1.25}(N{sup 3–}){sub 2×0.75}]{sub 2}. The [Si{sub 2}]{sup 2.8–} dumbbell with a Si–Si length of 2.177(5) Å has a bond order of 2.6, which is close to the triple bond of Si. - Graphical abstract: Single crystals of Ba{sub 26}B{sub 12}Si{sub 5}N{sub 27} grown by slow cooling from 900 °C have an orthorhombic crystal structure with space group Fdd2, containing nitridoborate anionic groups [BN{sub 2}]{sup 3–}, dumbbell-type Zintl polyanions [Si{sub 2}]{sup 2.8–}, and nitride anions N{sup 3–}. - Highlights: • A novel compound, Ba{sub 26}B{sub 12}Si{sub 5}N{sub 27}, was synthesized by slow cooling from 900 °C. • Single crystal X-ray diffraction clarified a new crystal structure. • Anionic groups [BN{sub 2}]{sup 3–}more » and dumbbell-type Zintl polyanions [Si{sub 2}]{sup 2.8–} are contained. • The [Si{sub 2}]{sup 2.8–} dumbbell has a bond order of 2.6, which is close to the triple bond.« less
Authors:
 [1] ;  [1] ;  [2] ;  [2] ;  [3]
  1. Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan)
  2. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany)
  3. (Germany)
Publication Date:
OSTI Identifier:
22486827
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 230; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; BARIUM BORIDES; BARIUM IONS; BORON NITRIDES; CRUCIBLES; LATTICE PARAMETERS; MONOCRYSTALS; NITROGEN IONS; ORTHORHOMBIC LATTICES; SILICON NITRIDES; SYNTHESIS; X-RAY DIFFRACTION