skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Ternary rare earth and actinoid transition metal carbides viewed as carbometalates

Abstract

Ternary carbides A{sub x}T{sub y}C{sub z} (A=rare earth metals and actinoids; T=transition metals) with monoatomic species C{sup 4-} as structural entities are classified according to the criteria (i) metal to carbon ratio, (ii) coordination number of the transition metal by carbon atoms, and (iii) the dimensionality of the anionic network [T{sub y}C{sub z}]{sup n-}. Two groups are clearly distinguishable, depending on the metal to carbon ratio. Those where this ratio is equal to or smaller than 2 may be viewed as carbometalates, thus extending the sequence of complex anions from fluoro-, oxo-, and nitridometalates to carbometalates. The second group, metal-rich carbides with metal to carbon ratios equal to or larger than 4 is better viewed as typical intermetallics (''interstitial carbides''). The chemical bonding properties have been investigated by analyzing the Crystal Orbital Hamilton Population (COHP). The chemical bonding situation with respect to individual T-C bonds is similar in both classes. The main difference is the larger number of metal-metal bonds in the crystal structures of the metal-rich carbides.

Authors:
 [1];  [1];  [1];  [1];  [2];  [3]
  1. Max-Planck-Institut fuer Chemische Physik fester Stoffe, Noethnitzer Strasse 40, D-01187 Dresden (Germany)
  2. Max-Planck-Institut fuer Chemische Physik fester Stoffe, Noethnitzer Strasse 40, D-01187 Dresden (Germany), E-mail: Kniep@cpfs.mpg.de
  3. Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster, Wilhelm-Klemm-Strasse 8, D-48149 Muenster (Germany), E-mail: jeitsch@uni-muenster.de
Publication Date:
OSTI Identifier:
21015694
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 180; Journal Issue: 2; Other Information: DOI: 10.1016/j.jssc.2006.11.019; PII: S0022-4596(06)00602-5; Copyright (c) 2006 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; CARBIDES; CHEMICAL BONDS; COORDINATION NUMBER; CRYSTALS; INTERMETALLIC COMPOUNDS; INTERSTITIALS; RARE EARTH COMPOUNDS; TRANSITION ELEMENT COMPOUNDS

Citation Formats

Dashjav, Enkhtsetseg, Kreiner, Guido, Schnelle, Walter, Wagner, Frank R., Kniep, Ruediger, and Jeitschko, Wolfgang. Ternary rare earth and actinoid transition metal carbides viewed as carbometalates. United States: N. p., 2007. Web. doi:10.1016/j.jssc.2006.11.019.
Dashjav, Enkhtsetseg, Kreiner, Guido, Schnelle, Walter, Wagner, Frank R., Kniep, Ruediger, & Jeitschko, Wolfgang. Ternary rare earth and actinoid transition metal carbides viewed as carbometalates. United States. doi:10.1016/j.jssc.2006.11.019.
Dashjav, Enkhtsetseg, Kreiner, Guido, Schnelle, Walter, Wagner, Frank R., Kniep, Ruediger, and Jeitschko, Wolfgang. Thu . "Ternary rare earth and actinoid transition metal carbides viewed as carbometalates". United States. doi:10.1016/j.jssc.2006.11.019.
@article{osti_21015694,
title = {Ternary rare earth and actinoid transition metal carbides viewed as carbometalates},
author = {Dashjav, Enkhtsetseg and Kreiner, Guido and Schnelle, Walter and Wagner, Frank R. and Kniep, Ruediger and Jeitschko, Wolfgang},
abstractNote = {Ternary carbides A{sub x}T{sub y}C{sub z} (A=rare earth metals and actinoids; T=transition metals) with monoatomic species C{sup 4-} as structural entities are classified according to the criteria (i) metal to carbon ratio, (ii) coordination number of the transition metal by carbon atoms, and (iii) the dimensionality of the anionic network [T{sub y}C{sub z}]{sup n-}. Two groups are clearly distinguishable, depending on the metal to carbon ratio. Those where this ratio is equal to or smaller than 2 may be viewed as carbometalates, thus extending the sequence of complex anions from fluoro-, oxo-, and nitridometalates to carbometalates. The second group, metal-rich carbides with metal to carbon ratios equal to or larger than 4 is better viewed as typical intermetallics (''interstitial carbides''). The chemical bonding properties have been investigated by analyzing the Crystal Orbital Hamilton Population (COHP). The chemical bonding situation with respect to individual T-C bonds is similar in both classes. The main difference is the larger number of metal-metal bonds in the crystal structures of the metal-rich carbides.},
doi = {10.1016/j.jssc.2006.11.019},
journal = {Journal of Solid State Chemistry},
number = 2,
volume = 180,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2007},
month = {Thu Feb 15 00:00:00 EST 2007}
}