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Crystal Structures of Binary Inorganic Compounds

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Sodium chloride, NaCl

This structure contains a face centered cubic arrangement of anions with the cations in all of the octahedral holes (or vice versa).

Unit cell

For NaCl a=564 pm

8 unit cells
Space group Fm3m (225)

Cesium chloride, CsCl

This structure contains a simple cubic arrangement of anions and the cations in cubic holes (or vice versa). If all the atoms are the same, the body centered cubic lattice results.

Unit cell

For CsCl a=412 pm

8 unit cells
Space group Fm3m (225)

Fluorite, CaF2

The cations lie in a face centered cubic arrangement and the anions occupy all of the tetrahedral holes. In the anti-fluorite structure, the positions of the cations and anions are reversed, as in Li2O.

Unit cell

For CaF2 a=546 pm

8 unit cells
Space group Fm3m (225)

An alternate view of fluorite has the anions in a simple cubic arrangement and the cations ions in half the cubic holes.

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Unit cell

Zinc blende or sphalerite, ZnS

The anions form a face centered cubic arrangement with the cations occupying half the tetrahedral holes (or vice-versa). If all the atoms are the same, the diamond lattice results.

Unit cell

For ZnS a=541 pm

8 unit cells
Space group F43m (216)

Wurtzite, ZnS

The anions form a hexagonal close packed lattice and the cations occupy half of the tetrahedral holes.

Unit cell

For ZnS a=382 pm and c=626

8 unit cells
Space group P63mc (186)

Rutile, TiO2

The structure of rutile contains titanium atoms at the corners and center of the unit cell. Each titanium atom is surrounded by an approximate octahedron of oxygen atoms, and each oxygen atom is surrounded by an approximate equilateral triangle of titanium atoms.

Unit cell
Space group P42/mnm (136)
a=459; c=296 pm

8 unit cells

Rhenium trioxide, ReO3

This structure has the rhenium atoms lying at the corners of a cube and the oxygen atoms at the center of each edge.

Unit cell

NiAs

This structure can be considered as a close packed on involving both anions and cations on the same close packed lattice. Both nickel and arsenic have six nearest neighbors.

Unit cell

For NiAS a=362 and c=503 pm
Space group P63/mmc (194)

CdI2

This structure is arranged in layers with two layers of anions between layers of cations.

Unit cell
Space group P3m (164)
a=424; c=684 pm

Extended structure showing hexagonal symmetry

Quartz, SiO2

Each silicon atom is surrounded by a tetrahedron of oxygen atoms.

Unit cell
Space group P3121 (152)
a=491; c=541 pm

4 unit cells, a fragment large enough to show all of the oxygen atoms (red) around 4 of the silicon atoms (golden)

NaTl

Each sodium atom is surrounded by 4 sodium atoms arranged tetrahedrally and 4 thallium atoms arranged tetrahedrally. Together the 8 surrounding atoms form a cube. Each thallium atoms is similarly surrounded by 4 thallium atoms and 4 sodium atoms forming a cube. Four of each type of cube combine to make the unit cell.

smaller cube having sodium atom at its center

Unit cell

For NaTl a=749 pm

Space group Fd3m (227)

Calcium carbide, CaC2

Calcium carbide is an acetylide containing units of C22-. The calcium and acetylide ions are arranged in a manner similar to the sodium and chloride ions in the sodium chloride structure.

Unit cell
Space group I4/mmm (139)
a=389; c=638 pm

8 unit cells

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