Redetermination of durangite, NaAl(AsO4)F

The crystal structure of durangite, ideally NaAl(AsO(4))F (chemical name sodium aluminium arsenate fluoride), has been determined previously [Kokkoros (1938). Z. Kristallogr.99, 38-49] using Weissenberg film data without reporting displacement parameters of atoms or a reliability factor. This study reports the redetermination of the structure of durangite using single-crystal X-ray diffraction data from a natural sample with composition (Na(0.95)Li(0.05))(Al(0.91)Fe(3+) (0.07)Mn(3+) (0.02))(AsO(4))(F(0.73)(OH)(0.27)) from the type locality, the Barranca mine, Coneto de Comonfort, Durango, Mexico. Durangite is isostructural with minerals of the titanite group in the space group C2/c. Its structure is characterized by kinked chains of corner-sharing AlO(4)F(2) octa-hedra parallel to the c axis. These chains are cross-linked by isolated AsO(4) tetra-hedra, forming a three-dimensional framework. The Na(+) cation (site symmetry 2) occupies the inter-stitial sites and is coordinated by one F(-) and six O(2-) anions. The AlO(4)F(2) octa-hedron has symmetry -1; it is flattened, with the Al-F bond length [1.8457 (4) Å] shorter than the Al-O bond lengths [1.8913 (8) and 1.9002 (9) Å]. Examination of the Raman spectra for arsenate minerals in the titanite group reveals that the position of the band originating from the As-O symmetric stretching vibrations shifts to lower wavenumbers from durangite, maxwellite [ideally NaFe(AsO(4))F], to tilasite [CaMg(AsO(4))F].