On the crystal energy and structure of A2TinO2n+1 (A=Li, Na, K) titanates by DFT calculations and neutron diffraction

Polarized Raman, FTIR, and DFT study of Na2Ti3O7 microcrystals

“…Layered titanates with the M 2 Ti n O 2 n + 1 formula, where M is mainly H, Li, Na, and K, crystallize usually into a monoclinic structure. They are composed of edge‐sharing and strongly distorted TiO 6 octahedra, yielding ribbons whose thicknesses depend on the n value . In this structure, the alkaline metals are located in the interlayer space.…”

“…For n < 6, these materials present an open structure yielding a good ion exchange capacity, and for n > 5, the adjacent layers are linked by corner sharing oxygen octahedra, forming a tunnel‐like structure with a poor ion exchange ability . The tunnel‐like titanates exhibit better stability than the open ones . The study of these materials has been motivated by their potential use in many technological applications, such as photocatalysis, sensors, dye adsorption, and ion exchange.…”

“…They are composed of edge-sharing and strongly distorted TiO 6 octahedra, yielding ribbons whose thicknesses depend on the n value. [1] In this structure, the alkaline metals are located in the interlayer space. For n < 6, these materials present an open structure yielding a good ion exchange capacity, [2,3] and for n > 5, the adjacent layers are linked by corner sharing oxygen octahedra, forming a tunnel-like structure with a poor ion exchange ability.…”

“…[3] The tunnel-like titanates exhibit better stability than the open ones. [1,2] The study of these materials has been motivated by their potential use in many technological applications, such as photocatalysis, [4] sensors, [5] dye adsorption, [6] and ion exchange [7] . In particular, sodium trititanate Na 2 Ti 3 O 7 has been demonstrated to be a good candidate as a matrix for lithium batteries [8] and also as the lowest voltage oxide insertion electrode for sodium ion batteries.…”

Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na2Ti3O7 and Li2Ti3O7

“…For Rietveld refinement, a known model for Li 2 Ti 3 O 7 [28] from the inorganic crystal structure database (ICSD) [29] was imported, adjusted to reflect the actual cell parameters and contents, and refined against net intensities with FULLPROF [30] using the fullmatrix least-squares algorithm with fixed elements per cycle. The background was defined manually with 19 points of refined height.…”