Figure 2.

a) The Mo‐B phases' crystal structures obtained by an evolutionary crystal structure search; b) Calculated formation energies for the Mo‐B system. Stable and metastable phases are indicated by filled and hollow circles, respectively. The formation energy of the Mo‐B structures suggested in the experimental investigations is displayed by stars. The shaded area portrays the energies of the formation of boron‐rich MoB_x phases with 3 ≤ x ≤ 9, obtained using a parameterized lattice model. Reprinted with permission.^{[ 26 ]} Copyright 2020. American Chemical Society. c) Crystal structures of α‐MoB₂ (P6/mmm) structure with …AHAHAH… stacking sequence and β‐MoB₂ (R‐3m) structure with …AHA K′ BHB K′ CHC K′ A… stacking sequence. Reprinted with permission.^{[ 30 ]} Copyright 2013. Royal Society Chemistry.