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Synthesis and Approximated Crystal and Electronic Structure of a Proposed New Tantalum Oxide Nitride Ta 3 O 6 N
Author(s) -
Nakhal Suliman,
Lumey MarckWillem,
Bredow Thomas,
Dronskowski Richard,
Lerch Martin
Publication year - 2010
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900539
Subject(s) - nitride , crystal structure , ion , tantalum , chemistry , ammonia , oxide , ground state , coordination number , crystallography , inorganic chemistry , materials science , analytical chemistry (journal) , atomic physics , physics , organic chemistry , layer (electronics) , chromatography
In the quasibinary system Ta 2 O 5 /Ta 3 N 5 we prepared a new oxide nitride phase, Ta 3 O 6 N, by the reaction of 1T–TaS 2 with water‐saturated ammonia gas. The determination of the unit cell metric and the crystal structure indicated that Ta 3 O 6 N is structurally related to the TiNb 2 O 7 ‐type. Quantum‐chemical calculations on DFT level were used to rank the relative stabilities of possible N/O distributions and to provide a plausible structural model of the ground state with a minimum in the total energy. In agreement with Paulings 2nd rule, nitrogen ions prefer sites with high coordination numbers.