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CaN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q4 geometry to ten equivalent N1- atoms. There are two shorter (2.36 Å) and eight longer (2.64 Å) Ca–N bond lengths. N1- is bonded in a 2-coordinate geometry to five equivalent Ca2+ and one N1- atom. The N–N bond length is 1.26 Å.
The ground and low-lying electronic states of CaN2(+) are studied at several levels of theory. The results for the X(sup 2)Sigma(+) state and the excited (2)(sup 2)Pi state, arising from occupying the Ca 4p orbital, are in good agreement with experiment. The analogous states of Ca(N2)2(+) are studied using the same theoretical approaches, and predictions are made as to the changes caused by the addition of the second N2 ligand.
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