Abstract
Pirquitasite, ideally Ag2ZnSnS4 (disilver zinc tin tetrasulfide), exhibits tetragonal symmetry and is a member of the stannite group that has the general formula A2BCX 4, with A = Ag, Cu; B = Zn, Cd, Fe, Cu, Hg; C = Sn, Ge, Sb, As; and X = S, Se. In this study, single-crystal X-ray diffraction data are used to determine the structure of pirquitasite from a twinned crystal from the type locality, the Pirquitas deposit, Jujuy Province, Argentina, with anisotropic displacement parameters for all atoms, and a measured composition of (Ag1.87Cu0.13)(Zn0.61Fe0.36Cd0.03)SnS4. One Ag atom is located on Wyckoff site Wyckoff 2a (symmetry -4..), the other Ag atom is statistically disordered with minor amounts of Cu and is located on 2c (-4..), the (Zn, Fe, Cd) site on 2d (-4..), Sn on 2b (-4..), and S on general site 8g. This is the first determination of the crystal structure of pirquitasite, and our data indicate that the space group of pirquitasite is I-4, rather than I-42m as previously suggested. The structure was refined under consideration of twinning by inversion [twin ratio of the components 0.91 (6):0.09 (6)].
Highlights
Single-crystal X-ray diffraction data are used to determine the structure of pirquitasite from a twinned crystal from the type locality, the Pirquitas deposit, Jujuy Province, Argentina, with anisotropic displacement parameters for all atoms, and a measured composition of (Ag1.87Cu0.13)(Zn0.61Fe0.36Cd0.03)SnS4
One Ag atom is located on Wyckoff site Wyckoff 2a, the other Ag atom is statistically disordered with minor amounts of Cu and is located on 2c (4::), the (Zn, Fe, Cd) site on 2d (4::), Sn on 2b (4::), and S on general site 8g
This is the first determination of the crystal structure of pirquitasite, and our data indicate that the space group of pirquitasite is I4, rather than I42m as previously suggested
Summary
One Ag atom is located on Wyckoff site Wyckoff 2a (symmetry 4::), the other Ag atom is statistically disordered with minor amounts of Cu and is located on 2c (4::), the (Zn, Fe, Cd) site on 2d (4::), Sn on 2b (4::), and S on general site 8g. This is the first determination of the crystal structure of pirquitasite, and our data indicate that the space group of pirquitasite is I4, rather than I42m as previously suggested. The structure was refined under consideration of twinning by inversion [twin ratio of the components 0.91 (6):0.09 (6)]
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More From: Acta Crystallographica Section E Structure Reports Online
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