I might be misinformed, but I was explained that it is due to the polar nature of the water molecule. So a water molecule is kind of shaped like a Mickey Mouse head, where both of the (smaller) hydrogen atoms are closer together on the same side of the larger oxygen atom. The side with the hydrogen has a positive charge, and the side with the oxygen has a negative one, so the molecules kind of behave like magnets when they interact with each other — like charges repel each other, and opposite charges attract.
In liquid water, the molecules can all flow past each other freely. But when it freezes and becomes ice, the molecules can’t just be mashed together at any orientation. They have to turn to lock in with each other end-to-end in a specific crystalline structure, based on the charge of the molecules, which takes up more space.
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