Mallestigite, Pb 3 Sb(SO 4 )(AsO 4 )(OH) 6 ·3H 2 O, from the type locality – new data, crystal structure, and structural relationships

report of the supergene mineral mallestigite, Pb 3 Sb 5+ (SO 4 )(AsO 4 )(OH) 6 ·3H 2 O, from the type locality Neufinkenstein-Grabanz district, Mallestiger Mittagskogel, Carinthia, Austria, is given in order to close gaps that have been left open since its first description. At the type locality, the dump of an abandoned small copper-lead-zinc mine, the mineral occurs frequently in up to ⁓2 mm long clear colourless idiomorphic hexagonal prisms 100 terminated by the bipyramid 101. Details of the occurrence, paragenesis, physical properties, a FTIR spectrum and X-ray powder diffraction data are reported. Chemical analysis in a scanning electron microscope in conjunction with a crystal structure analysis gave the empirical formula Pb 3.02 Sb 1.06 (SO 4 ) 0.96 (AsO 4 ) 0.97 (OH) 6 ·3H 2 O. An ab-initio crystal structure determination with CCD diffractometer data, Mo K α radiation, and a nearly untwinned crystal proved that mallestigite is hexagonal, space group P 6 3 , a = 8.9326(4), c = 11.1044(5) Å, V = 767.33(8) Å 3 , Z = 2, and gave a final R 1 = 0.0184 for 1632 independent reflections with I > 2σ( I ). Mallestigite belongs to the fleischerite group. The structure is built up from [Sb 5+ (OH) 6 ] 1– octahedra which are linked by triplets of edge-sharing Pb 2+ into chains [Pb 3 Sb(OH) 6 ] 5+ extending along a 6 3 axis. Each three of such chains are bridged by triplets of H 2 O and by rows of SO 4 2– and AsO 4 3– tetrahedra alternating along a 3-fold axis and showing very different links to the Pb atom. Pb 2+ is in a strongly distorted one-sided [9]-coordination by O atoms that makes the structure clearly hemimorphic. Structural relationships to the fleischerite group minerals schaurteite, genplesite, despujolsite and fleischerite as well as to synthetic Ba 3 Sn 4+ (SeO 4 ) 2 (OH) 6 ·3H 2 O are outlined and changes in the space group symmetry of despujolsite ( P 6 2c → P 6 3 / mmc ) and fleischerite ( P 6 2c → P 6 3 ) are proposed.