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Updated: May 18, 2026

Discovery and Synthesis Optimization of Isoreticular Al(III) Phosphonate-Based Metal-Organic Framework Compounds Using High-Throughput Methods
Published on: October 6, 2023
Distinct configurations of antisite defects in ordered metal phosphates: comparison between LiMnPO4 and LiFePO4
Sung-Yoon Chung1, Si-Young Choi, Seongsu Lee
1Graduate School of EEWS, Korea Advanced Institute of Science & Technology (KAIST), Daejeon 305-701, Korea. nalphates@gmail.com
Abstract:
By using a combination of aberration-corrected high-angle annular dark-field scanning transmission electron microscopy, ab initio density-functional theory calculations, and neutron powder diffraction techniques, We have found completely different configurations of the antisite exchange defects in LiMnPO4 and LiFePO4, with a random distribution of the exchange pairs without aggregation in the former and with zigzag-type clustering behavior preferred in the latter. Recalling the compositional analogy and identical crystal structure of the two metal phosphates, such unexpectedly distinct arrangement of the same type of point defects is a notable structural aspect.
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