Bond Length Variation in Hydronitride Molecules and Nitride Crystals

L.A. Buterakos, G.V. Gibbs, and M.B. Boisen, Jr. 

Departments of Geological Sciences and Material Science and Engineering, and Department of Mathematics, Virginia Tech, Blacksburg, VA 24061, USA

Received August 15, 1991 / Revised, accepted November 22, 1991

Abstract.

 Bond lengths calculated for the coordination polyhedra in hydronitride molecules match average values observed for XN bonds involving main group X-cations in nitride crystals to within ~ 0.04 ~. As suggested for oxide and sulfide molecules and crystals, the forces that determine the average bond lengths recorded for coordinated polyhedra in hydronitride molecules and nitride crystals appear to be governed in large part by the atoms that comprise the polyhedra and those that induce local charge balance. The forces exerted on the coordinated polyhedra by other parts of the structure seem to play a small if not an insignificant role in governing bond length variations. Bonded radii for the nitride ion obtained from theoretical electron density maps calculated for the molecules increase linearly with bond length as observed for nitride crystals with the rock salt structure. Promolecule radii calculated for the molecules correlate with bonded and ionic radii, indicating that the electron density distributions in hydronitride molecules possess a significant atomic component, despite bond type.

https://sci-hub.tw/10.1007/BF00198610