A neutral carbon atom has 6 protons and 6 electrons surrounding its nucleus. Four of the electrons in a carbon atom are valence electrons, which are electrons that are available to form bonds with other atoms. In graphite, each carbon atom bonds only 3 of its 4 valence electrons with neighboring carbons. The resulting structure of these bonds is a flat sheet of connected carbon atoms. Though individually strong, these layers are only weakly connected to one another, and the ease with which they are separated is what makes graphite so slippery.

In diamond however, every carbon shares all 4 of its available electrons with adjacent carbon atoms, forming a tetrahedral unit. This shared electron-pair bonding forms the strongest known chemical linkage, the covalent bond, which is responsible for many of diamond's superlative properties. The repeating structural unit of diamond consists of 8 atoms which are fundamentally arranged in a cube.

Using this cubic form and its highly symmetrical arrangement of atoms, diamond crystals can develop in a variety of different shapes known as "crystal habits." The octahedron, or eight-sided shape that we associate with diamonds is its most common crystal habit. But diamond crystals can also form cubes, dodecahedra, and even combinations of these shapes. All of these shapes are manifestations of the cubic crystal system to which the mineral diamond belongs. Two exceptions are the flat form called a macle, which is actually a composite crystal, and etched crystals, which have rounded surfaces and, sometimes, elongated shapes.