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Figure 9
The calculated CO3-only Bragg scattering intensity at (hkl) planes (a) l = 0 and (b) l = 1 resembles the diffuse neutron scattering at (hkl) planes l = 2.8 and l = 0.8, respectively, suggesting that the diffuse pattern originates from CO3 disorder along the c axis. Additional neutron-scattering data of (c) atomic displacement ellipsoids (99% probability) for the carbon and oxygen atoms on the CO3 molecule elongated along the c axis further hint at correlated displacements of the CO3 molecules. The orientation variants are labeled as A, B and A′.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 6| December 2021| Pages 1867-1885
https://doi.org/10.1107/S1600576721010141
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