Structural-stability domains for single-coordination intermetallic phases

Abstract

We have investigated structure types in which each atomic position of the structure has the same near-neighbour environment. We call these single-coordination types. 47 “classical” crystal structures of this single-coordination type exist which comprise 2511 binary, ternary and quaternary compounds. For 44 “classical” structure types we find that 2483 (99%) of these compounds crystallize in one of the five following general structure types: tetrahedron, octahedron, cubo-octahedron, rhombic dodecahedron or truncated hexagonal eclipsed bipyramid. Our three-dimensional structural-stability diagram separates these 2483 compounds into the five different general structure types with an accuracy of 97%.