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Acta Crystallographica Section E
Structure Reports
Online
ISSN 1600-5368
Editors: W.T. A. Harrison, J. Simpson and M. Weil
Kôzulite, an Mn-rich alkali amphibole
Madison C. Barkley, Hexiong Yang and Robert T. Downs
Acta Cryst. (2010). E66, i83
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ISSN 1600-5368
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Acta Cryst. (2010). E66, i83
Barkley et al. · Na3 [Mn4 (FeAl)]Si8 O22 (OH)2
inorganic compounds
Acta Crystallographica Section E
Z=2
Mo K radiation
= 2.87 mm1
Structure Reports
Online
ISSN 1600-5368
Data collection
Kôzulite, an Mn-rich alkali amphibole
Bruker APEXII CCD area-detector
diffractometer
Absorption correction: multi-scan
(SADABS; Sheldrick, 2008a)
Tmin = 0.847, Tmax = 0.894
Madison C. Barkley,* Hexiong Yang and Robert T. Downs
T = 293 K
0.06 0.05 0.04 mm
7829 measured reflections
1977 independent reflections
1656 reflections with I > 2(I)
Rint = 0.019
Refinement
Department of Geosciences, University of Arizona, 1040 E. 4th Street, Tucson, AZ
85721-0077, USA
Correspondence e-mail: barkleym@email.arizona.edu
Received 2 September 2010; accepted 8 November 2010
Key indicators: single-crystal X-ray study; T = 293 K; mean (Si–O) = 0.001 Å; some
non-H atoms missing; disorder in main residue; R factor = 0.023; wR factor = 0.067;
data-to-parameter ratio = 17.8.
The crystal structure of kôzulite, an Mn-rich alkali amphibole
with the ideal formula NaNa2[Mn42+(Fe3+,Al)]Si8O22(OH)2,
trisodium tetramanganese iron/aluminium octasilicate dihydroxide, was refined from a natural specimen with composition
(K0.20Na0.80)(Na 1.60 Ca0.18Mn2+0.22)(Mn2+2.14Mn 3+0.25Mg2.20Fe3+0.27Al0.14)(Si7.92Al0.06Ti0.02)O22[(OH)1.86F0.14]. The site
occupancies determined from the refinements are M1 =
0.453 (1) Mn + 0.547 (1) Mg, M2 = 0.766 (1) Mn + 0.234 (1)
Mg, and M3 = 0.257 (1) Mn + 0.743 (1) Mg, where Mn and Mg
represent (Mn+Fe) and (Mg+Al), respectively. The average
M—O bond lengths are 2.064 (1), 2.139 (1), and 2.060 (1) Å
for the M1, M2, and M3 sites, respectively, indicating the
preference of large Mn2+ for the M2 site. Four partially
occupied amphibole A sites were revealed from the refinement, with A(m) = 0.101 (4) K, A(m)0 = 0.187 (14) Na, A(2) =
0.073 (6) Na, and A(1) = 0.056 (18) Na, in accord with the
result derived from microprobe analysis (0.20 K + 0.80 Na),
considering experimental uncertainties.
Related literature
For more information on the geologic occurrence of kôzulite,
see: Ashley (1986); Banno (1997); Hirtopanu (2006); Kawachi
& Coombs (1993); Matsubara et al. (2002); Nambu et al. (1969,
1970, 1981); Watanabe et al. (1976). For the initial structural
refinement of kôzulite, see: Fleischer & Nickel (1970); Kitamura & Morimoto (1972). For general background to the
amphibole group, see: Hawthorne (1983); Hawthorne et al.
(1995, 1996); Hawthorne & Harlow (2008). For background
information on the amphibole group and nomenclature, see:
Leake (1978); Leake et al. (1997, 2003); Mogessie et al. (2004).
Experimental
Crystal data
Na3[Mn4(FeAl)]Si8O22(OH)2
Mr = 897.29
Monoclinic, C2=m
a = 9.9024 (7) Å
Acta Cryst. (2010). E66, i83
b = 18.1117 (12) Å
c = 5.2992 (4) Å
= 104.034 (4)
V = 922.04 (11) Å3
R[F 2 > 2(F 2)] = 0.023
wR(F 2) = 0.067
S = 1.08
1977 reflections
111 parameters
1 restraint
H-atom parameters not refined
max = 0.58 e Å3
min = 0.59 e Å3
Data collection: APEX2 (Bruker, 2003); cell refinement: SAINT
(Bruker, 2005); data reduction: SAINT; program(s) used to solve
structure: SHELXS97 (Sheldrick, 2008b); program(s) used to refine
structure: SHELXL97 (Sheldrick, 2008b); molecular graphics: XtalDraw (Downs & Hall-Wallace, 2003); software used to prepare
material for publication: SHELXTL (Sheldrick, 2008b).
The authors gratefully acknowledge support of this study by
the RRUFF Project, Chevron Texaco, the Carnegie-DOE
Alliance Center under cooperative agreement DE FC52–08 N
A28554, and the Arizona Science Foundation.
Supplementary data and figures for this paper are available from the
IUCr electronic archives (Reference: PK2265).
References
Ashley, P. M. (1986). Aust. J. Earth Sci. 33, 441–456.
Banno, Y. (1997). J. Miner. Petrol. Econ. Geol. 92, 189-194.
Bruker (2003). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2005). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Downs, R. T. & Hall-Wallace, M. (2003). Am. Mineral. 88, 247–250.
Fleischer, M. & Nickel, E. H. (1970). Am. Mineral. 55, 1810–1818.
Hawthorne, F. C. (1983). Can. Mineral. 21, 173–480.
Hawthorne, F. C. & Harlow, G. E. (2008). Can. Mineral. 46, 151–162.
Hawthorne, F. C., Oberti, R., Cannilo, E., Sardone, N. & Zanetti, A. (1995).
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Petrol. Sci. 97, 177–184.
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Nambu M. K., Tanida K., Kitamura, T. (1969). J. Jpn Assoc. Miner. Petrol.
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doi:10.1107/S1600536810046015
electronic reprint
Barkley et al.
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