Octahedral metal cluster complexes have high potential for biomedical applications. In order to evaluate the benefits of these moieties for combined CT/X-ray luminescence computed tomography, this paper compares photoluminescence, radiodensity and X-ray induced luminescence properties of eight related octahedral molybdenum and tungsten cluster complexes [{M₆I₈}L₆]ⁿ (where M is Mo or W and L is I⁻, NO₃ ⁻, OTs⁻ or OH⁻/H₂O). This article demonstrates that despite the fact that molybdenum cluster complexes are better photoluminescence emitters, tungsten cluster complexes, in particular (Bu₄N)₂[{W₆I₈}I₆], demonstrate significantly higher X-ray induced luminescence due to a combination of relatively good photoluminescence properties and high X-ray attenuation. Additionally, photo-degradation of [{M₆I₈}(NO₃)₆]²⁻ was evaluated.