Preparation and structure determination of tetraethylammonium calcium azide, [N(C2H5)4]Ca(N3)3

Abstract

Abstract Tetraethylammonium calcium triazide is formed by the reaction of tetraethylammonium azide with calcium azide in aqueous solution. The crystals are monoclinic, a = 7.154(2), b = 7.112(2), c = 7.154(2) Å, β = 96.05(1)°, space group P2/m, Z = 1. Additional weak reflections on highly exposed X-ray films point to the existence of a superlattice with each cell length six times the original value (Z = 216). The crystal structure for the simple monoclinic cell was investigated by X-ray methods, R = 0.051. Calcium is octahedrally coordinated to six azide groups, the structure corresponds to a monoclinic distorted perovskite. The tetraethylammonium groups could not be completely localized, and they were approximated by a model consisting of several partially occupied lattice positions.