A method to obtain accurate and reproducible structural parameters from diffraction data

被引：1

作者：

Dudka, A. P. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Crystallog, Moscow, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2012年 / 53卷

基金：

俄罗斯基础研究基金会;

关键词：

reproducibility of results; structural analysis; processing of diffraction data; refinement of the structure model; multipole model; method of interexperimental minimization; CCD-detector; diffractometer calibration; half-wavelength radiation; occupation of atomic positions; absorption of radiation; nonstoichiometric crystals; KTP; piezoelectric properties; langasite; MEASUREMENT PROJECT REPORT; CRYSTAL INTENSITY PROJECT; REDUCED DATA; X-RAY; CRYSTALLOGRAPHY COMMISSION; INTERNATIONAL UNION; NEUTRON-DIFFRACTION; REFINEMENT; MODEL; ABSORPTION;

D O I：

10.1134/S0022476612070025

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We present new methods of structural analysis to obtain reproducible and accurate results. The approach is based on the comparison of measurements obtained in different experimental conditions. The methods are performed using ASTRA software including and refining various aspects of diffraction: features of diffractometers and radiation; form, size, domain structure, and elemental composition of samples; anomalous dispersion; thermal motion of atoms; and redistribution of valence electrons during chemical bonding of atoms, etc. To illustrate, we study structurally dependent piezoelectricelectric properties of langasite crystals.

引用

页码：S4 / S14

页数：11

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