Pirquitasite, Ag2ZnSnS4

Benjamin N. Schumer, Robert T Downs, Kenneth J. Domanik, Marcelo B. Andrade, Marcus J. Origlieri

Research output: Contribution to journalArticle

2 Citations (Scopus)

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)].

Original languageEnglish (US)
JournalActa Crystallographica Section E: Structure Reports Online
Volume69
Issue number2
DOIs
StatePublished - Feb 2013

Fingerprint

Atoms
atoms
Argentina
Tin
Twinning
symmetry
twinning
Zinc
tin
Deposits
zinc
Crystal structure
deposits
Single crystals
inversions
X ray diffraction
Crystals
crystal structure
single crystals
Chemical analysis

Keywords

  • data-to-parameter ratio = 24.0
  • disorder in main residue
  • mean σ(Sn-S) = 0.002 Å
  • R factor = 0.027
  • single-crystal X-ray study
  • T = 293 K
  • wR factor = 0.070

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

Cite this

Pirquitasite, Ag2ZnSnS4. / Schumer, Benjamin N.; Downs, Robert T; Domanik, Kenneth J.; Andrade, Marcelo B.; Origlieri, Marcus J.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 69, No. 2, 02.2013.

Research output: Contribution to journalArticle

Schumer, Benjamin N. ; Downs, Robert T ; Domanik, Kenneth J. ; Andrade, Marcelo B. ; Origlieri, Marcus J. / Pirquitasite, Ag2ZnSnS4. In: Acta Crystallographica Section E: Structure Reports Online. 2013 ; Vol. 69, No. 2.
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N2 - 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)].

AB - 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)].

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KW - mean σ(Sn-S) = 0.002 Å

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