The development of an approach for the precision determination of thermal strain tensor elements for single crystals using the example of t-Ag0.8Li0.2InSe2

The development of an approach for the precision determination of thermal strain tensor elements for single crystals using the example of t-Ag0.8Li0.2InSe2 Full article

Journal

CrystEngComm
ISSN: 1466-8033

Output data

Year: 2024, Volume: 26, Number: 16, Pages: 2207-2218 Pages count : 12 DOI: 10.1039/D3CE01186K

Authors

Serebrennikova Polina S. ^1,2 , Lobanov Sergey I. ^1,3 , Sukhikh Alexander S. ^1,2 , Isaenko Lyudmila I. ^1,3 , Gromilov Sergey A. ^1,2

Affiliations

1	Novosibirsk State University, Pirogova Street, 2, Novosibirsk, 630090, Russian Federation
2	Nikolaev Institute of Inorganic Chemistry of the Siberian Branch of the Russian Academy of Science, Lavrentyev Avenue, 3, Novosibirsk, 630090, Russian Federation
3	Sobolev Institute of Geology and Mineralogy of the Siberian Branch of the Russian Academy of Science, Ac. Koptyug Avenue, 3, 630090, Russian Federation

An original approach for the determination of unit cell parameter temperature dependence using a conventional single-crystal X-ray diffractometer is proposed. The approach is based on the calibration of the goniometer equatorial circle segment using the position of several Kα1/Kα2 doublets from reference single crystals. It allows for the refinement of lattice parameters of single crystals with a relative error of less than 10−4. Its capabilities are demonstrated using an example of tetragonal single crystals. The space group, crystal structure, and composition of t-Ag0.8Li0.2InSe2 were determined using single-crystal X-ray diffraction analysis of three small (linear sizes ∼0.1 mm) fragments from a larger (linear sizes up to 10 mm) single-crystal grown using the Bridgman method. The dynamics of the crystal structure changes in the temperature range of 90–500 K were studied. The obvious anisotropy of t-Ag0.8Li0.2InSe2 thermal behavior was shown with an overall increase in the volume of the tetragonal unit cell by 0.51%—parameter a increased by 0.34, while parameter c decreased by 0.17%. The nonlinear dependence of the thermal expansion tensor elements on temperature was determined: α11 × 106 = −4.28 + 0.08T − 1.95 × 10−4T2 and α33 × 106 = −5.59 + 0.01T − 1.97 × 10−5T2.

Serebrennikova P.S. , Lobanov S.I. , Sukhikh A.S. , Isaenko L.I. , Gromilov S.A.
The development of an approach for the precision determination of thermal strain tensor elements for single crystals using the example of t-Ag0.8Li0.2InSe2
CrystEngComm. 2024. V.26. N16. P.2207-2218. DOI: 10.1039/D3CE01186K WOS Scopus РИНЦ OpenAlex

Submitted:	Nov 23, 2023
Accepted:	Mar 14, 2024
Published online:	Mar 15, 2024
Published print:	Apr 28, 2024

Web of science:	WOS:001197484200001
Scopus:	2-s2.0-85189658045
Elibrary:	66393745
OpenAlex:	W4392871209

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