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Inorganic Chemistry, Vol.45, No.19, 7981-7984, 2006
Are the NF4+ cations in NF4BF4 really nontetrahedral?
The crystal structure of NF4BF4 has been reexamined. The low-temperature X-ray structure and solid-state F-19 MAS NMR spectra are in agreement with the conclusions reached from the vibrational spectra, that solid NF4+ salts contain only tetrahedral NF4+ cations. The alleged observation of two kind of nontetrahedral NF4+ cations in several previous crystal structures is attributed to incorrectly solved structures and, possibly, problems caused by disorder or twinning. It is further evidence for the dangers of over-reliance on crystal structures. Flawed crystal structures can give rise to either bad or unwarranted theory.