Comparison of Iron-Cluster Deformations of Troilite Phases with Non-Stoichiometry and Vanadium Impurity

The Fe-deficient troilite phase of the composition range between FeS1.00and FeS1.40was investigated in terms of the phase equilibrium, the crystal structure, and the electronic states. The Fe-vacancy relaxes the Fe3-cluster in the troilite structure. The vanadium impurity closes the Fe3-clusters in face to face manner. The electronic state modification of the idealized troilite FeS by the Fe-vacancy formation and the vanadium impurity substitution are calculated by DV-Xαcluster method to discuss the deficient troilite phase.