inorganic compounds
Acta Crystallographica Section E
al. (2000, 2002). Parameters for bond-valence calculations
were taken from Brese & O’Keeffe (1991). For additional
information on related minerals, see: Ferraris & Ivaldi (1984);
Krickl & Wildner (2007).
Structure Reports
Online
ISSN 1600-5368
Lotharmeyerite, Ca(Zn,Mn)2(AsO4)2(H2O,OH)2
a
Experimental
Crystal data
b
Yongbo W. Yang, * Stanley H. Evans, Robert T. Downs
and Hexiong Yangb
b
a
Department of Chemsitry and Biochemistry, University of Arizona, 1306 E.
University Blvd., Tucson, Arizona 85721-0041, USA, and bDepartment of
Geosciences, University of Arizona, 1040 E. 4th Street, Tucson, Arizona
85721-0077, USA
Correspondence e-mail: ywyang@email.arizona.edu
Received 5 December 2011; accepted 16 December 2011
Key indicators: single-crystal X-ray study; T = 293 K; mean (As–O) = 0.002 Å;
disorder in main residue; R factor = 0.019; wR factor = 0.045; data-to-parameter
ratio = 15.1.
Ca(ZnMn)2(AsO4)2(H2OOH)2
Mr = 474.14
Monoclinic, C2=m
a = 9.0727 (6) Å
b = 6.2530 (4) Å
c = 7.4150 (5) Å
= 116.739 (4)
V = 375.68 (4) Å3
Z=2
Mo K radiation
= 14.38 mm1
T = 293 K
0.06 0.05 0.05 mm
Data collection
Bruker APEXII CCD area-detector
diffractometer
Absorption correction: multi-scan
[SADABS (Sheldrick, 2005) and
XABS2 (Parkin et al., 1995)]
Tmin = 0.477, Tmax = 0.532
2512 measured reflections
739 independent reflections
659 reflections with I > 2(I)
Rint = 0.022
Refinement
Lotharmeyerite, calcium bis(zinc/manganese) bis(arsenate)
bis(hydroxide/hydrate), Ca(Zn,Mn3+)2(AsO4)2(H2O,OH)2, is
a member of the natrochalcite group of minerals, which are
characterized by the general formula AM2(XO4)2(H2O,OH)2,
where A may be occupied by Pb2+, Ca2+, Na+, and Bi3+, M by
Fe3+, Mn3+, Cu2+, Zn2+, Co2+, Ni2+, Al3+, and Mg2+, and X by
PV, AsV, VV, and SVI. The minerals in the group display either
monoclinic or triclinic symmetry, depending on the ordering of
chemical components in the M site. Based on single-crystal
X-ray diffraction data of a sample from the type locality,
Mapimi, Durango, Mexico, this study presents the first
structure determination of lotharmeyerite. Lotharmeyerite is
isostructural with natrochalcite and tsumcorite. The structure
is composed of rutile-type chains of edge-shared MO6
octahedra (site symmetry 1) extending along [010], which
are interconnected by XO4 tetrahedra (site symmetry 2) and
hydrogen bonds to form [M2(XO4)2(OH,H2O)2] sheets
parallel to (001). These sheets are linked by the larger A
cations (site symmetry 2/m), as well as by hydrogen bonds.
Bond-valence sums for the M cation, calculated with the
parameters for Mn3+ and Mn2+ are 2.72 and 2.94 v.u.,
respectively, consistent with the occupation of the M site by
Mn3+. Two distinct hydrogen bonds are present, one with
O O = 2.610 (4) Å and the other O O = 2.595 (3) Å. One
of the H-atom positions is disordered over two sites with 50%
occupancy, in agreement with observations for other natrochalcite-type minerals, such as natrochalcite and tsumcorite.
Related literature
For lotharmeyerite, see: Dunn (1983); Kampf et al. (1984);
Brugger et al. (2002). For related minerals in the natrochalcite
group, see: Tillmanns & Gebert (1973); Chevrier et al. (1993);
Ansell et al. (1992); Krause et al. (1998, 1999, 2001); Brugger et
Acta Cryst. (2012). E68, i9–i10
R[F 2 > 2(F 2)] = 0.019
wR(F 2) = 0.045
S = 0.91
739 reflections
49 parameters
All H-atom parameters refined
max = 0.81 e Å3
min = 0.77 e Å3
Table 1
Hydrogen-bond geometry (Å, ).
D—H A
O1—H1 O1
O1—H2 O4ii
i
D—H
H A
D A
D—H A
0.82 (7)
0.66 (5)
1.79 (8)
1.95 (5)
2.610 (4)
2.595 (3)
177 (11)
163 (6)
Symmetry codes: (i) x þ 1; y þ 1; z þ 1; (ii) x þ 12; y þ 12; z.
Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT
(Bruker, 2004); 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: publCIF (Westrip, 2010).
The authors gratefully acknowledge support of this study by
the Arizona Science Foundation.
Supplementary data and figures for this paper are available from the
IUCr electronic archives (Reference: PK2375).
References
Ansell, G. H., Roberts, A. C., Dunn, P. J., Birch, W. D., Ansell, V. E. & Grice, J.
D. (1992). Can. Mineral. 30, 225–227.
Brese, N. E. & O’Keeffe, M. (1991). Acta Cryst. B47, 192–197.
Brugger, J., Krivovichev, S. V., Kolitsch, U., Meisser, N., Andrut, M., Ansermet,
S. & Burns, P. C. (2002). Can. Mineral. 40, 1597–1608.
Brugger, J., Meisser, N., Schenk, K., Berlepsch, P., Bonin, M., Armbruster, T.,
Nyfeler, D. & Schmidt, S. (2000). Am. Mineral. 85, 1307–1314.
Bruker (2004). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin,
USA.
Chevrier, G., Giester, G. & Zemann, J. (1993). Z. Kristallogr. 206, 7–14.
Downs, R. T. & Hall-Wallace, M. (2003). Am. Mineral. 88, 247–250.
doi:10.1107/S1600536811054286
Yang et al.
i9
inorganic compounds
Dunn, P. J. (1983). Mineral. Rec, 14, 35–36.
Ferraris, G. & Ivaldi, G. (1984). Acta Cryst. B40, 1–6.
Kampf, A. R., Shigley, J. E. & Rossman, G. R. (1984). Mineral. Rec, 15, 223–
226.
Krause, W., Belendorff, K., Bernhardt, H. J., McCammon, C. A., Effenberger,
H. & Mikenda, W. (1998). Eur. J. Mineral. 10, 179–206.
Krause, W., Bernhardt, H. J., Effenberger, H. & Martin, M. (2001). Neues Jahr.
Mineral. Monatsh. 2001, 558–576.
i10
Yang et al.
Ca(ZnMn)2(AsO4)2(H2OOH)2
Krause, W., Effenberger, H., Bernhardt, H. J. & Martin, M. (1999). Neues Jahr.
Mineral. Monatsh. 1999, 505–517.
Krickl, R. & Wildner, M. (2007). Eur. J. Mineral. 19, 805–816.
Parkin, S., Moezzi, B. & Hope, H. (1995). J. Appl. Cryst. 28, 53–56.
Sheldrick, G. M. (2005). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Tillmanns, E. & Gebert, W. (1973). Acta Cryst. B29, 2789–2794.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.
Acta Cryst. (2012). E68, i9–i10
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