A new electron diffraction approach for structure refinement applied to Ca3Mn2O7

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Abstract

The digital large-angle convergent-beam electron diffraction (D-LACBED) technique is applied to Ca3Mn2O7 for a range of temperatures. Bloch-wave simulations are used to examine the effects that changes in different parameters have on the intensity in D-LACBED patterns, and atomic coordinates, thermal atomic displacement parameters and apparent occupancy are refined to achieve a good fit between simulation and experiment. The sensitivity of the technique to subtle changes in structure is demonstrated. Refined structures are in good agreement with previous determinations of Ca3Mn2O7 and show the decay of anti-phase oxygen octahedral tilts perpendicular to the c axis of the A21am unit cell with increasing temperature, as well as the robustness of oxygen octahedral tilts about the c axis up to ∼400°C. The technique samples only the zero-order Laue zone and is therefore insensitive to atom displacements along the electron-beam direction. For this reason it is not possible to distinguish between in-phase and anti-phase oxygen octahedral tilting about the c axis using the [110] data collected in this study.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Crystallography, Electrons -- Diffraction, Electron microscopy -- Technique
Journal or Publication Title: Acta Crystallographica Section A Foundations and Advances
Publisher: Wiley
ISSN: 2053-2733
Official Date: 1 May 2021
Dates:
Date
Event
1 May 2021
Published
9 February 2021
Accepted
Volume: A77
Number: 3
Page Range: pp. 196-207
DOI: 10.1107/S2053273321001546
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access (Creative Commons open licence)
Date of first compliant deposit: 25 May 2021
Date of first compliant Open Access: 25 May 2021
RIOXX Funder/Project Grant:
Project/Grant ID
RIOXX Funder Name
Funder ID
18-09265S
Grantová Agentura České Republiky
UNSPECIFIED
SOLID21 - CZ.02.1.01/0.0/0.0/16 ˘ 019/0000760
Ministry of Education, Youth and Science
http://dx.doi.org/10.13039/501100003335
URI: https://wrap.warwick.ac.uk/144207/

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