Supplementary CIF files for "Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy"

Optimized geometries from the paper "Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy" (https://doi.org/10.1002/chem.202202235), provided in CIF format.

All structures were fully optimized (lattice vectors and atomic coordinates) using AMS/BAND (https://www.scm.com/) with the PBE density functional, scalar relativistic effects (ZORA), and numerical atomic orbitals (NAOs) augmented with a triple-zeta polarized (TZP) set of Slater-type basis functions. For the chains, D3 dispersion corrections were also included.