Accounting the Eccentricity of a Polycrystalline Sample in the Debye–Scherrer Scheme. Certification of a New Y2O3 XRD Standards

Accounting the Eccentricity of a Polycrystalline Sample in the Debye–Scherrer Scheme. Certification of a New Y2O3 XRD Standards Full article

Journal

Journal of Structural Chemistry
ISSN: 1573-8779 , E-ISSN: 0022-4766

Output data

Year: 2025, Volume: 66, Number: 10, Pages: 2225-2238 Pages count : 14 DOI: 10.1134/S0022476625100208

Tags

XRD, area detector, calibration, small crystals, unit cell parameters, accuracy, reference, eccentricity

Authors

Ivanova Y.A. ^1,2 , Kudryavtsev A.L ^1,2 , Serebrennikova P.S ^1,2 , Gromilov S.A. ^1,2

Affiliations

1	Novosibirsk State University, Novosibirsk, Russia
2	Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

Issues related to the procedure of optimizing the calibration of modern area-detector diffractometers using reference single crystals are considered. It is shown that the accuracy of measuring the unit cell parameters (UCPs) of polycrystalline samples in the Debye–Scherrer scheme can be improved by considering the eccentricity. The procedure is tested on a CeO2 polycrystalline sample (SRM674b). The value obtained for the cubic unit cell parameter a = 5.4117(2) Å differs from the reference one by 0.0002 Å, in agreement with the experiment's absolute error. The XRD certification of a promising Y2O3 XRD standard is performed (TU 48-4-524-90; ItO-V grade; 99.999% purity; cubic unit cell parameter a is 10.6047(3) Å).

Ivanova Y.A. , Kudryavtsev A.L. , Serebrennikova P.S. , Gromilov S.A.
Accounting the Eccentricity of a Polycrystalline Sample in the Debye–Scherrer Scheme. Certification of a New Y2O3 XRD Standards
Journal of Structural Chemistry. 2025. V.66. N10. P.2225-2238. DOI: 10.1134/S0022476625100208

Иванова Ю.А. , Кудрявцев А.Л. , Серебренникова П.С. , Громилов С.А.
Учет эксцентриситета поликристаллического образца при съемке в схеме Дебая-Шеррера. Аттестация нового рентгенографического эталона Y2O3
Журнал структурной химии. 2025. Т.66. №10. 154688 :1-13. DOI: 10.26902/JSC_id154688

Submitted:	Aug 4, 2025
Accepted:	Aug 28, 2025
Published online:	Aug 28, 2025
Published print:	Nov 8, 2025

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