Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites

Ritter, Konrad; Gurieva, Galina

Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites

Contributing person datacite.contributor.ProjectLeader	Claudia S. Schnohr
Contributing person datacite.contributor.ProjectMember	Susan Schorr
Documentation of the data datacite.description.TechnicalInfo	zip-Archive and utf-8 encoded csv files.
References to related material datacite.relatedItem.IsPublishedIn	https://doi.org/10.1063/5.0169755
Description of the data datacite.resourceType	# Dataset for https://doi.org/10.1063/5.0169755 ## abstract description This data set contains the data shown in the figures and tables of https://doi.org/10.1063/5.0169755 in utf-8 encoded csv files. ## naming schemes r[XX-YY](Å) element specific average bond length between element XX and YY in Angstrom ss[XX-YY](Å²) bond length variance for the bond between element XX and YY in Angstrom squared a(Å) lattice parameter c(Å) lattice parameter f(N/m) force constant for the bond element pair in Newton per meter T(K) temperature of EXAFS measurements in Kelvin Uncertainties for Datacolumns is indicated by "d" as a prefix. CZTS is Cu2ZnSnS4 CZTSe is Cu2ZnSnSe4 CZGSe is Cu2ZnGeSe4 ## association with figures / tables in paper Data for Figure 3 is to be found in CZGeSe_EXAFS_fit_results_as_function_of_T.csv Data for Table 1 and Figure 4 is to be found in fit_results_Debye-Waller_as_function_of_temperature.csv Data for Figures 1 and 5 to 9 is to be found in EXAFS_results.zip. For each material there is one subfolder which contains the EXAFS results as well as the lattice parameters and cation ratios per bond.
Type of the data datacite.resourceTypeGeneral	Dataset
Total size of the dataset datacite.size	10925
Author dc.contributor.author	Ritter, Konrad
Author dc.contributor.author	Gurieva, Galina
Upload date dc.date.accessioned	2026-07-14T12:38:34Z
Publication date dc.date.available	2026-07-14T12:38:34Z
Data of data creation dc.date.created	2022
Publication date dc.date.issued	2026-07-14
Abstract of the dataset dc.description.abstract	This contains the data from figures and tables in: https://doi.org/10.1063/5.0169755 .
Public reference to this page dc.identifier.uri	https://opara.zih.tu-dresden.de/handle/123456789/2793
Public reference to this page dc.identifier.uri	https://doi.org/10.25532/OPARA-1503
Publisher dc.publisher	Universität Leipzig
Licence dc.rights	Attribution 4.0 International	en
URI of the licence text dc.rights.uri	http://creativecommons.org/licenses/by/4.0/
Specification of the discipline(s) dc.subject.classification	3::32::307::307-01
Title of the dataset dc.title	Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites
Research instruments opara.descriptionInstrument	DESY PETRA III beamline P65
Underlying research object opara.descriptionObject.Substance	kesterite
Software opara.descriptionSoftware.ResourceProcessing	Demeter Software Package
Software opara.descriptionSoftware.ResourceProcessing	xraylarch python package
Funding Acknowledgement opara.project.fundingAcknowledgement	This work was funded (without any involvement in the conduct of the research) by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under project Grant No. SCHN 1283/2-1.
Public project website(s) opara.project.publicReference	https://gepris.dfg.de/project/278882382/2?lang=en
Project title opara.project.title	Atomic-scale structure of kesterites