When water is liquid the water atoms are only loosely bonded together so they can smush together to completely fill the space they’re in as closely as they can pack together. When it’s frozen it crystallises. As a solid the water atoms form stronger bonds but only in certain ways (set number and angle of bonds). This makes fitting the water atoms together in its frozen state is like playing a game of tetris. It’s not the most efficient way of smooshing them together, they have to stay in place and follow new rules in how they connect to one another, so they can’t pack as closely as in liquid form where they can do what they want to fit in and fill a space.
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