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Molybdenum disulfide (MoS2)

Each Molybdenum(IV) center occupies a trigonal prismatic coordination sphere while each Sulfur center adopts a pyramidal lattice.

Views of a Single Unit Cell

The structure below is an equivalent representation of a single unit cell of MoS2. Each unit cell contains ten Mo and twelve Se atoms. However, visualizing some of the atoms in the neighboring unit cell conveys a better understanding of the crystal structure. In these structures, Mo is teal and S is yellow.

Views of Multiple Unit Cells

The MoS2 crystal structure can be generated by periodically reproducing the unit cell. Below are shown a block of 25 (5x5x1) and 200 (10x10x2) unit cells. In this structures below, the crystal is oriented so that the computer monitor is parallel to the (001) plane.

Views of Multiple Unit Cells

Crystal structures of arbitrarily large size can be constructed.

Crystal Structure Layers (on edge)

Seen in the (110) plane, one clearly observes the layered structure of the crystal.

Crystal Structure Layers (from top)

Seen in the (001) plane, one clearly observes that the triangular arrangement of the atoms in each layers.

Single Layers

In these structures below, only a single slab of atoms of Mo (left) or S (right) are shown in the (001) plane.


Sickafus, K. E. et al. Layered Atom Arrangements in Complex Materials, A Technical Report from Los Alamos National Laboratory, Los Alamos, New Mexico, LA-14205, April 2006.

posted: April, 2015.
updated: April, 2015.