I'm working on relaxing a structure (Ni3F2(OH)4) which comes out
ferromagnetic when I allow the Ni to have magnetism. However, I'm
interested in comparing with experimental observations at RT, where the
actual material is probably not magnetic. Which crystal structure
should I believe, the low-temp, ferromagnetic one or the one done
without starting magnetization?
The structure comes from replacing 1/3 of the OH in beta-Ni(OH)2 with F.
The hydroxide is antiferromagnetic at low temperatures. I suspect the
reason my substituted structure isn't AFM is that it's a 1x1x3
superlattice with layers of Ni(OH,F) octahedra in the ab plane, so it's
impossible for thr Ni to alternate layer-by-layer due to the odd number
of layers.
Matthew Marcus
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