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Acta Crystallographica Section E
Structure Reports
Online
ISSN 1600-5368
Editors: W. Clegg and D. G. Watson
Redetermination of conichalcite, CaCu(AsO4)(OH)
Rachel R. Henderson, Hexiong Yang, Robert T. Downs and Robert A.
Jenkins
Acta Cryst. (2008). E64, i53–i54
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ISSN 1600-5368
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Acta Crystallographica Section E
Structure Reports
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Editors: W. Clegg and D. G. Watson
Inorganic compounds
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Acta Cryst. (2008). E64, i53–i54
Henderson et al. · CaCu(AsO4 )(OH)
inorganic compounds
Acta Crystallographica Section E
Experimental
Structure Reports
Online
Crystal data
V = 395.49 (2) Å3
Z=4
Mo K radiation
= 15.03 mm1
T = 293 (2) K
0.06 0.05 0.04 mm
CaCu(AsO4)(OH)
Mr = 259.57
Orthorhombic, P21 21 21
a = 7.3822 (2) Å
b = 5.8146 (2) Å
c = 9.2136 (3) Å
ISSN 1600-5368
Redetermination of conichalcite,
CaCu(AsO4)(OH)
Data collection
Rachel R. Henderson, Hexiong Yang,* Robert T. Downs
and Robert A. Jenkins
Department of Geosciences, University of Arizona, 1040 E. 4th Street, Tucson, AZ
85721-0077, USA
Correspondence e-mail: hyang@u.arizona.edu
Bruker APEXII CCD
diffractometer
Absorption correction: multi-scan
(TWINABS; Sheldrick, 2008)
Tmin = 0.492, Tmax = 0.585
(expected range = 0.461–0.548)
7088 measured reflections
1602 independent reflections
1487 reflections with I > 2(I)
Rint = 0.023
Refinement
Received 2 July 2008; accepted 29 July 2008
Key indicators: single-crystal X-ray study; T = 293 K; mean (As–O) = 0.002 Å;
R factor = 0.018; wR factor = 0.038; data-to-parameter ratio = 20.3.
The crystal structure of conichalcite [calcium copper(II)
arsenate(V) hydroxide], with ideal formula CaCu(AsO4)(OH), was redetermined from a natural twinned specimen
found in the Maria Catalina mine (Chile). In contrast to the
previous refinement from photographic data [Qurashi &
Barnes (1963). Can. Mineral. 7, 561–577], all atoms were
refined with anisotropic displacement parameters and with the
H atom located. Conichalcite belongs to the adelite mineral
group. The Jahn–Teller-distorted [CuO6] octahedra share
edges, forming chains running parallel to [010]. These chains
are cross-linked by eight-coordinate Ca atoms and by sharing
vertices with isolated AsO4 tetrahedra. Of five calcium
arsenate minerals in the adelite group, the [MO6] (M = Cu,
Zn, Co, Ni and Mg) octahedron in conichalcite is the most
distorted, and the donor–acceptor O—H O distance is the
shortest.
max = 0.63 e Å3
min = 0.49 e Å3
Absolute structure: Flack (1983),
644 Friedel pairs
Flack parameter: 0.00 (2)
R[F 2 > 2(F 2)] = 0.018
wR(F 2) = 0.038
S = 1.03
1602 reflections
79 parameters
All H-atom parameters refined
Table 1
Selected bond lengths (Å).
Ca—O5i
Ca—O3ii
Ca—O4iii
Ca—O2iv
Ca—O4v
Ca—O1iv
Ca—O3
Ca—O2
Cu—O5
2.3626
2.3995
2.4818
2.5178
2.5281
2.5462
2.5786
2.6264
1.8850
(13)
(17)
(16)
(17)
(16)
(14)
(17)
(17)
(15)
Cu—O5vi
Cu—O1vi
Cu—O1
Cu—O3vii
Cu—O4viii
As—O4
As—O3
As—O2
As—O1
1.8855
2.0666
2.0688
2.2976
2.3882
1.6749
1.6779
1.6796
1.7099
(16)
(16)
(15)
(15)
(14)
(16)
(16)
(16)
(13)
Symmetry codes: (i) x þ 12; y þ 1; z 12; (ii) x þ 12; y þ 32; z; (iii) x; y þ 1; z; (iv)
x þ 1; y þ 12; z þ 12;
(v)
x þ 12; y þ 12; z;
(vi)
x; y 12; z þ 12;
(vii)
x 12; y þ 12; z; (viii) x þ 12; y; z þ 12.
Table 2
Hydrogen-bond geometry (Å, ).
Related literature
For background on the adelite mineral family, see: Qurashi &
Barnes (1963, 1964); Qurashi et al. (1953). For structure
refinements in the adelite group, see: Effenberger et al. (2002)
for adelite, CaMgAsO4(OH); Clark et al. (1997) and Giuseppetti & Tadini (1988) for austinite, CaZnAsO4(OH); Yang et
al. (2007) for cobaltaustinite, CaCoAsO4(OH); Cesbron et al.
(1987) for nickelaustinite, CaNiAsO4(OH). Correlations
between O—H streching frequencies and O—H O donor–
acceptor distances are given by Libowitzky (1999). Raman
spectroscopic data on some minerals of the adelite group have
been reported by Martens et al. (2003); for general background, see: Robinson et al. (1971).
D—H A
D—H
H A
D A
D—H A
O5—H1 O2ix
0.86 (4)
1.91 (4)
2.678 (2)
149 (3)
Symmetry code: (ix) x 1; y; z.
Data collection: APEX2 (Bruker, 2003); cell refinement: SAINT
(Bruker, 2005); data reduction: SAINT; program(s) used to solve
structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine
structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XtalDraw (Downs & Hall-Wallace, 2003); software used to prepare
material for publication: SHELXTL (Sheldrick, 2008).
The authors gratefully acknowledge support of this study by
the RRUFF project.
Supplementary data and figures for this paper are available from the
IUCr electronic archives (Reference: WM2185).
Acta Cryst. (2008). E64, i53–i54
doi:10.1107/S1600536808024173
electronic reprint
Henderson et al.
i53
inorganic compounds
References
Bruker (2003). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2005). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Cesbron, F., Ginderow, D., Giraud, R., Pelisson, P. & Pillard, F. (1987). Can.
Mineral. 25, 401–407.
Clark, L. A., Pluth, J. J., Steele, I., Smith, J. V. & Sutton, S. R. (1997). Mineral.
Mag. 61, 677–683.
Downs, R. T. & Hall-Wallace, M. (2003). Am. Mineral. 88, 247–250.
Effenberger, H., Krause, W. & Bernhardt, H. J. (2002). Exp. Miner. Petrol.
Geochem. Abstr. 9, 30.
Flack, H. D. (1983). Acta Cryst. A39, 876–881.
i54
Henderson et al.
CaCu(AsO4)(OH)
Giuseppetti, G. & Tadini, C. (1988). Neues Jahrb. Mineral. Monatsh. 1988, 159–
166.
Libowitzky, E. (1999). Monatsh. Chem. 130, 1047–1059.
Martens, W., Frost, R. L. & Williams, P. A. (2003). J. Raman Spectrosc. 34, 104–
111.
Qurashi, M. M. & Barnes, W. H. (1963). Can. Mineral. 7, 561–577.
Qurashi, M. M. & Barnes, W. H. (1964). Can. Mineral. 8, 23–39.
Qurashi, M. M., Barnes, W. H. & Berry, L. G. (1953). Am. Mineral. 38, 557–559.
Robinson, K., Gibbs, G. V. & Ribbe, P. H. (1971). Science, 172, 567–570.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Yang, H., Costin, G., Keogh, J., Lu, R. & Downs, R. T. (2007). Acta Cryst. E63,
i53–i55.
electronic reprint
Acta Cryst. (2008). E64, i53–i54
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