Commensurate lattice distortion in the layered titanium oxypnictides Na$_{2}$Ti$_{2}Pn_{2}$O ($Pn =$ As, Sb) determined by X-ray diffraction

TL;DR

This study uses X-ray diffraction to reveal a charge superstructure in layered titanium oxypnictides, showing a lattice distortion linked to charge density wave order that may compete with superconductivity.

Contribution

It provides the first direct structural evidence of phonon-assisted charge density wave order in Na$_2$Ti$_{2}Pn_{2}$O, identifying specific distortion modes and propagation vectors.

Findings

Charge superstructure appears below density wave transition.

Distortion involves in-plane Ti atom displacements.

Evidence for phonon-assisted charge density wave order.

Abstract

We report single crystal X-ray diffraction measurements on Na$_2$Ti$_{2}Pn_{2}$O ($Pn$ = As, Sb) which reveal a charge superstructure that appears below the density wave transitions previously observed in bulk data. From symmetry-constrained structure refinements we establish that the associated distortion mode can be described by two propagation vectors, ${\bf q}_{1} = (1/2, 0, l)$ and ${\bf q}_{2} = (0, 1/2, l)$, with $l=0$ (Sb) or $l = 1/2$ (As), and primarily involves in-plane displacements of the Ti atoms perpendicular to the Ti--O bonds. The results provide direct evidence for phonon-assisted charge density wave order in Na$_2$Ti$_{2}Pn_{2}$O and identify a proximate ordered phase that could compete with superconductivity in doped BaTi$_{2}$Sb$_{2}$O.