Structural complexity of the intermetallic compound o-Al13Co4

Low‐temperature phase of Ga3Ir: Crystal structure and chemical bonding

“…e. g. GaPd [30] or o-Al 13 Co 4 . [31] Three ranges can be recognized in the DOS pattern. The first one (À 12 eV < E < À 5.5 eV) is composed of the Ir(s), Ga(s) and Ir(d) states.…”

“…The DOS of lt ‐Ga 3 Ir has a typical pattern for the binary compounds of transition elements with triels, cf. e. g. GaPd [30] or o‐Al 13 Co 4 [31] . Three ranges can be recognized in the DOS pattern.…”

Y4Be33Pt16 – a non-centrosymmetric cage superconductor with multi-centre bonding in the framework

“…4 One of the characteristic features for CMA (but not for all) is the presence of different types of crystallographic disorder in crystal structures, which de facto means the violation of the translational symmetry in the strict sense. Recently, this was shown on examples of o-Al 13 Co 4 (oP102-x) 5 and ternary clathrate Ba 7.81 Ge 40.67 Au 5.33 (cP54-x) 6 by the combination of X-ray diffraction on single crystals with high-resolution transmission electron microscopy. One of the possible reasons for such complex behaviour may be the low valence electron concentration in these materials, which (i) does not allow to use traditional electron counting schemes for understanding the composition and the crystal structure, and (ii) leads to multi-centre atomic interactions in the structures, recently shown e.g.…”

Impact of structural complexity and disorder on lattice dynamics and thermal conductivity in the o- Al13Co4 phase

“…The structure has been re-refined recently using x-ray diffraction on a single crystal, and leads to disordered sites as illustrated in the list of coordinates obtained after refinement 21 (see Figure 3, Supplemental Material 22 ). The disorder is observed experimentally as split sites and partial occupancies: there are 24 Co and 64 Al atoms fully occupied and a total of 12.3 Al atoms distributed on 32 sites with partial occupancies as shown in Fig.…”