The discovery of "square ice" is discussed in
Nature 519, 443–445 (26 March 2015).
Remarks related, if only by squareness —
this journal on that same date, 26 March 2015 —
The above figure is part of a Log24 discussion of the fact that
adjacency in the set of 16 vertices of a hypercube is isomorphic to
adjacency in the set of 16 subsquares of a square 4×4 array,
provided that opposite sides of the array are identified. When
this fact was first observed, I do not know. It is implicit, although
not stated explicitly, in the 1950 paper by H.S.M. Coxeter from
which the above figure is adapted (blue dots added).