robocrys mp-24850

[computron]

LiCoO2 is described in the literature as a layered (2d) material

See also the description of the corresponding mineral name: https://pdfs.semanticscholar.org/fc95/e3cd55b7c4760b2d1296e64bd5180e9df84f.pdf

(although I never heard of LiCoO2 referred to as Caswellsilverite, just a defect rocksalt)

[utf]

When Robocrystallographer determines the wrong dimensionality it will be due to the bonding identified by CrystalNN. In this case it seem like CrystalNN is finding bonds from the Li to the surrounding O.

From the python API you can choose a different nearest neighbor algorithm which might correct the bonding.

I'm unsure of any other alternatives here.

[computron]

The only thing I can think of is try a few different algorithms (or CrystalNN settings) and if some of them come up as layered, you could say "possibly layered". But this will most likely add more problems than it solves, better if one bonding algorithm just got it right ...

[computron]

(note that LiCoO2 is both described as being layered, e.g. Li in separate layers, as well as Li being octahedrally coordinated by O. So usually it's described both ways ...)