Abstract
Abstract Intermetallic transition metals silicides are of particular interest because of their specific properties such as high melting point, oxidation resistance, creep resistance and toughness. Single crystals have been obtained for both low and high temperature polymorphs of the compound Nb 5− x Ta x Si 3 (0 ⩽ x ⩽ 5). Although different, their X-ray structures are both solved and refined in the tetragonal I4/mcm space group. The low temperature polymorph belongs to the Cr 5 B 3 structural type ( a = 6.5262 A and c = 11.866 A for composition Nb 3.9 Ta 16.1 Si 12 ) while the high temperature polymorph adopts the W 5 Si 3 structural type ( a = 9.9870 A and c = 5.0794 A at composition Nb 10.3 Ta 9.7 Si 12 ). Structure stability and bonding within the mixed compound Nb 5− x Ta x Si 3 are analyzed comparatively with Nb 5 Si 3 and Ta 5 Si 3 parents, by means of DFT calculations.
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