Research data supporting Zintl Phases K4–xNaxSi4 (1 ≤ x ≤ 2.2) and K7NaSi8: Synthesis, Crystal Structures, and Solid-State NMR Spectroscopic Investigations
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Repository DOI
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Authors
Scherf, LM
Pecher, O
Haarmann, F
Grey, CP
Description
FID and Fourier-transformed 29Si and 23Na solid-state NMR data for K3NaSi4 and K7NaSi8; CASTEP density functional theory (DFT) calculation txt file containing input and outputs, especially NMR shielding and nuclear quadrupole coupling values for K3NaSi4 and K7NaSi8
Version
Software / Usage instructions
NMR files were saved from TopSpin v3.5 (commercial software, Bruker) as open-format JCAMP-DX files (.dx). This is the JCAMP Data eXchange format, it is an ASCII format so it is human-readable. This format is well documented, see www.jcamp-dx.org and https://badc.nerc.ac.uk/help/formats/jcamp_dx/ for information and programs.
DFT calculation files containing input parameters and output results were saved as .txt files from CASTEP v8.0.
Keywords
solid-state NMR, ssNMR, nuclear magnetic resonance, 23Na, 29Si, K3NaSi4, K7NaSi8, Zintl phases, Zintl, CASTEP, density functional theory, DFT, ab initio, NMR crystallography
