Implications of coordination chemistry to cationic interactions in honeycomb layered nickel tellurates

Honeycomb‐Layered Oxides With Silver Atom Bilayers and Emergence of Non‐Abelian SU(2) Interactions

“…[93] dation states stabilizing argentophilic bonds in layered materials. In particular, honeycomb layered materials with a monolayered structure tend to either have prismatic or linear coordinations of Ag to oxygen atoms, [25] which should result in crystal field splitting of the 4d orbitals, whereby 4d z 2 is the lowest energy level in prismatic coordinations (or the highest energy level in linear coordinations). [95,96] A typical crystal field splitting of d orbitals in the prismatic environment [97] is shown in Figure 5a, whereby in our case assuming completely filled 4d 10 orbitals, 4d 2 z 2 has the lowest energy, followed by degenerate 4d 2…”

“…and M = Ni, Co, Mg, etc.) compositions) inferred experimentally [17][18][19][20][21][22][23][24] and from computations [25] proffer a promising odyssey of probing into the functionalities of unchartered compositions that accommodate not only the aforementioned monolayer arrangement of monovalent or divalent atoms but also the possibility of multilayered structures of sub-valent coinage metal atoms. [30][31][32][33][34][35][36] Thus, the prospect of expounding the compositional diversity for honeycomb-layered tellurates hosting coinage metal atoms (such as Ag, Cu, and Au) is poised to unlock new applications for this class of materials.…”

“…}$ and $$M = \rm Ni, Co, Mg, etc$$.) compositions) inferred experimentally [ 17–24 ] and from computations [ 25 ] proffer a promising odyssey of probing into the functionalities of unchartered compositions that accommodate not only the aforementioned monolayer arrangement of monovalent or divalent atoms but also the possibility of multilayered structures of sub‐valent coinage metal atoms. [ 30–36 ]…”

Cationic vacancies as defects in honeycomb lattices with modular symmetries

“… 15 While computational studies are consistent with this observation, they further suggest diffusion of cations in honeycomb pathways is restricted in honeycomb layered oxides for other materials as well, such as and where and Cs are cations with a large ionic radius, exhibiting a prismatic coordination with oxygen atoms of the Ni and Te octahedra forming the inter-layers. 16 , 43 , 44 In particular, Van der Waals forces and Coulomb repulsive forces tend to localize the cations in honeycomb lattices, creating a loosely-bound 2D non-Bravais hexagonal lattice with a two-cation basis known as the honeycomb lattice, which favors de-localization leaving vacancies in the hexagonal vertices only when sufficient activation energy from thermal fluctuations or the electric field, is present. 45 , 46 Consequently, provided the ground state of the system devoid of activation energies was initially vacancy-free, the number of vacancies, h in the honeycomb lattice is expected to closely correlate with the number of de-localized (mobile) cations, .…”

The effect of vacancy defects on the electromechanical properties of monolayer NiTe2 from first principles calculations

“…For practical applications, honeycomb-layered Ni tellurates are known to be an excellent material for K-ion batteries. [30][31][32][33][34] In the present work, by using Density Functional Theory (DFT), we investigate the electromechanical properties of monolayer 1T-NiTe 2 upon charge injection. The effect of vacancy defects on the actuation mechanism of monolayer 1T-NiTe 2 is systematically studied.…”