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Title: Synthesis and structural characterization of a new aluminum oxycarbonitride, Al{sub 5}(O, C, N){sub 4}

A new aluminum oxycarbonitride, Al{sub 5}(O{sub x}C{sub y}N{sub 4-x-y}) (x{approx}1.4 and y{approx}2.1), has been synthesized and characterized by X-ray powder diffraction, transmission electron microscopy and electron energy loss spectroscopy (EELS). The title compound was found to be hexagonal with space group P6{sub 3}/mmc, Z=2, and unit-cell dimensions a=0.328455(6) nm, c=2.15998(3) nm and V=0.201805(6) nm{sup 3}. The atom ratios O:C:N were determined by EELS. The final structural model, which is isomorphous with that of (Al{sub 4.4}Si{sub 0.6})(O{sub 1.0}C{sub 3.0}), showed the positional disordering of one of the three types of Al sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=6.94% (S=1.22), R{sub p}=5.34%, R{sub B}=1.35% and R{sub F}=0.76%. The crystal was an inversion twin. Each twin-related individual was isostructural with Al{sub 5}C{sub 3}N (space group P6{sub 3}mc, Z=2). - Graphical abstract: A new oxycarbonitride discovered in the Al-O-C-N system, Al{sub 5}(O{sub 1.4}C{sub 2.1}N{sub 0.5}). The crystal is an inversion twin, and hence the structure is represented by a split-atom model. The three-dimensional electron density distributions are determined by the maximum-entropymore » methods-based pattern fitting, being consistent with the disordered structural model. Display Omitted« less
Authors:
; ;  [1] ;  [2] ;  [1] ;  [1]
  1. Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555 (Japan)
  2. Cooperative Research Facility Center, Toyohashi University of Technology, Toyohashi 441-8580 (Japan)
Publication Date:
OSTI Identifier:
21494111
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 183; Journal Issue: 11; Other Information: DOI: 10.1016/j.jssc.2010.08.043; PII: S0022-4596(10)00392-0; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM COMPOUNDS; CALCULATION METHODS; CRYSTALS; ELECTRON DENSITY; ENERGY-LOSS SPECTROSCOPY; ENTROPY; HCP LATTICES; LATTICE PARAMETERS; NITRIDES; OXYCARBIDES; SPACE GROUPS; STRUCTURAL MODELS; SYNTHESIS; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION CARBON COMPOUNDS; COHERENT SCATTERING; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIFFRACTION; ELECTRON MICROSCOPY; ELECTRON SPECTROSCOPY; HEXAGONAL LATTICES; MICROSCOPY; NITROGEN COMPOUNDS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; PNICTIDES; SCATTERING; SPECTROSCOPY; SYMMETRY GROUPS; THERMODYNAMIC PROPERTIES