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Volume 64 
Part 3 
Page i22  
March 2008  

Received 25 January 2008
Accepted 14 February 2008
Online 20 February 2008

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Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](As-S) = 0.002 Å
R = 0.046
wR = 0.109
Data-to-parameter ratio = 30.2
Details
Open access

Reinvestigation of the crystal structure of lautite, CuAsS

Luca Bindi,a Tiziano Catelani,b Laura Chelazzib and Paola Bonazzib*

aMuseo di Storia Naturale, Sezione di Mineralogia, Universitá degli Studi di Firenze, Via La Pira 4, I-50121 Firenze, Italy, and bDipartimento di Scienze della Terra, Universitá degli Studi di Firenze, Via La Pira 4, I-50121 Firenze, Italy
Correspondence e-mail: pbcry@geo.unifi.it

The crystal structure of the mineral lautite (copper arsenic sulfide), CuAsS, previously described as either centrosymmetric [Pnma; Marumo & Nowacki (1964[Marumo, F. & Nowacki, W. (1964). Schweiz. Miner. Petro. Mitt. 44, 439-454.]). Schweiz. Miner. Petro. Mitt. 44, 439-454] or noncentrosymmetric [Pna21; Craig & Stephenson (1965[Craig, D. C. & Stephenson, N. C. (1965). Acta Cryst. 19, 543-547.]). Acta Cryst. 19, 543-547], was reinvestigated by means of single-crystal X-ray diffraction. The centrosymmetric structural model reported previously was confirmed, although with improved precision for the atomic coordinates and interatomic distances. Lautite shows a sphalerite-derivative structure with a linking of Cu[AsS3], As[CuAs2S] and S[Cu3As] tetrahedra. All atoms lie on special positions (Wyckoff position 4c, site symmetry m).

Related literature

For related literature, see: Craig & Stephenson (1965[Craig, D. C. & Stephenson, N. C. (1965). Acta Cryst. 19, 543-547.]); Marumo & Nowacki (1964[Marumo, F. & Nowacki, W. (1964). Schweiz. Miner. Petro. Mitt. 44, 439-454.]); Wyckoff (1963[Wyckoff, R. W. G. (1963). Crystal Structures, 2nd ed. New York: Interscience Publishers.]).

Experimental

Crystal data

  • AsCuS

  • Mr = 170.54

  • Orthorhombic, P n m a

  • a = 11.347 (4) Å

  • b = 3.7533 (7) Å

  • c = 5.453 (1) Å

  • V = 232.24 (10) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 24.00 mm-1

  • T = 298 (2) K

  • 0.12 × 0.10 × 0.08 mm
Data collection

  • Bruker P4 diffractometer

  • Absorption correction: [psi] scan (North et al., 1968[North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.]) Tmin = 0.070, Tmax = 0.150

  • 3824 measured reflections

  • 574 independent reflections

  • 483 reflections with I > 2[sigma](I)

  • Rint = 0.077

  • 3 standard reflections every 150 reflections intensity decay: none
Refinement

  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.108

  • S = 1.09

  • 574 reflections

  • 19 parameters

  • [Delta][rho]max = 1.28 e Å-3

  • [Delta][rho]min = -1.07 e Å-3

Data collection: XSCANS (Bruker, 1997[Bruker (1997). XSCANS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: Xtaldraw (Downs & Hall-Wallace, 2003[Downs, R. T. & Hall-Wallace, M. (2003). Am. Mineral. 88, 247-250.]); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FI2059 ).

Acknowledgements

This work was funded by CNR, Istituto di Geoscienze e Georisorse, Sezione di Firenze.

References

Bruker (1997). XSCANS. Bruker AXS Inc., Madison, Wisconsin, USA.
Craig, D. C. & Stephenson, N. C. (1965). Acta Cryst. 19, 543-547.  [CrossRef] [ChemPort] [details]
Downs, R. T. & Hall-Wallace, M. (2003). Am. Mineral. 88, 247-250.  [ChemPort]
Marumo, F. & Nowacki, W. (1964). Schweiz. Miner. Petro. Mitt. 44, 439-454.
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wyckoff, R. W. G. (1963). Crystal Structures, 2nd ed. New York: Interscience Publishers.

Acta Cryst (2008). E64, i22  [ doi:10.1107/S1600536808004492 ]

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