✦ LIBER ✦

Synthesis, Crystal Structure, and Physical Properties of (Ca3N)Tl

✍ Scribed by R. Niewa; W. Schnelle; F. R. Wagner

Publisher: John Wiley and Sons
Year: 2001
Tongue: German
Weight: 169 KB
Volume: 627
Category: Article
ISSN: 0372-7874
DOI: 10.1002/1521-3749(200103)627:3<365::aid-zaac365>3.0.co;2-z

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✦ Synopsis

Single crystals of (Ca 3 N)Tl (Pm 3 m, No. 221, a = 4.9851(3) A Ê ; Z = 1) with a metallic luster and black single phase powders of the ternary nitride were obtained from reactions of the respective metals with nitrogen at maximum temperatures of 950 °C. (Ca 3 N)Tl crystallizes in an antiperovskite-type arrangement. The magnetic susceptibility is nearly temperature independent (+170(10) ´10 ±6 emu/mol).

Metallic behavior is supported by band structure calculations on the LDA LMTO-ASA level of theory. Chemical bonding is analyzed and the results are compared with the isotypic nitrides (Ca 3 N)Pb and (Ca 3 N)Bi.

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