Quantum mechanical Coordination in Brucite

A picture of the quantum mechanical coordination along the (110)-plane in brucite is shown below.

electrostatic coordination

The gradient vector field of the electron density in Brucite, showing the diagonal mirror plane through the unit cell, calculated using a STO 6-31** basis set.

Each hydroxy group shares a face with the hydroxy group of the next layer. The (3, -1) bond critical point lies between two the two hydrogen atoms of each hydroxy group.

Again this gives a coordination number of 4 for hydrogen. You get the same coordination number for Ca(OH)2 using a STO 3G basis set.

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Last Updated: 26 October 1996