Crystal Structures of α- And β-Nitrogen Trifluoride

Sergei I. Ivlev, Matthias Conrad, Markus Hoelzel, Antti J. Karttunen, Florian Kraus*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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The crystal structures of α-NF 3 and β-NF 3 are reported for the first time. As shown by powder neutron diffraction, the lowerature α-NF 3 crystallizes in the orthorhombic space group Pnma (oP16) with lattice parameters a = 6.71457(13) Å, b = 7.30913(14) Å, c = 4.55189(8) Å, V = 223.396(7) Å 3 , and Z = 4 at T = 6 K. The intramolecular atom distances in α-NF 3 are 1.3639(16) and 1.3677(11) Å for N-F, and 2.1216(16) and 2.120(2) Å for F···F. The F-N-F bond angles are 101.92(7)° and 101.63(10)°. All data are in excellent agreement with quantum-chemical predictions and previously reported experimentally obtained gas-phase data. The higherature β-NF 3 is a plastic crystal, space group P4 2 /mnm (tP120), with the lattice parameters a = 15.334(6) Å, c = 7.820(3) Å, V = 1838.6(12) Å 3 , and Z = 30 at T = 60 K. Its crystal structure is closely related to that of the Frank-Kasper sigma phase.

Original languageEnglish
Pages (from-to)6422-6430
Number of pages9
JournalInorganic Chemistry
Issue number9
Publication statusPublished - 6 May 2019
MoE publication typeA1 Journal article-refereed


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