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

Journal Article · Mon Nov 15 00:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2010.08.043· OSTI ID:21494111

Inuzuka, Haruya; Kaga, Motoaki; Urushihara, Daisuke ^[1]; Nakano, Hiromi ^[2]; Asaka, Toru ^[1]; Fukuda, Koichiro ^[1]

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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)

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-entropy methods-based pattern fitting, being consistent with the disordered structural model. Display Omitted

• OSTI ID: 21494111
• Journal Information: Journal of Solid State Chemistry, Vol. 183, 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.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

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