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Research data supporting Zintl Phases K4–xNaxSi4 (1 ≤ x ≤ 2.2) and K7NaSi8: Synthesis, Crystal Structures, and Solid-State NMR Spectroscopic Investigations

Repository URI

https://www.repository.cam.ac.uk/handle/1810/262109

Repository DOI

https://doi.org/10.17863/CAM.7315
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Files

Zintl2016_OpenData.zip (2.59 MB)

Type

Dataset

Change log

Authors

Griffith, Kent  ORCID logo  https://orcid.org/0000-0002-8096-906X

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

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)

Relationships

Supplements:
https://doi.org/10.1002/ejic.201600735

Collections

Research Data - Chemistry
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