inorganic compounds
Acta Crystallographica Section E
Experimental
Structure Reports
Online
Crystal data
ISSN 1600-5368
Lithiomarsturite, LiCa2Mn2Si5O14(OH)
Hexiong Yang,a* Robert T. Downsa and Yongbo W. Yangb
a
Department of Geosciences, University of Arizona, 1040 E. 4th Street, Tucson,
Arizona 85721-0077, USA, and bDepartment of Chemsitry and Biochemistry,
University of Arizona, 1306 E. University Blvd, Tucson, Arizona 85721-0041, USA
Correspondence e-mail: hyang@u.arizona.edu
Received 19 September 2011; accepted 9 November 2011
Key indicators: single-crystal X-ray study; T = 293 K; mean (Si–O) = 0.002 Å;
R factor = 0.033; wR factor = 0.078; data-to-parameter ratio = 18.2.
Lithiomarsturite, ideally LiCa2Mn2Si5O14(OH), is a member
of the pectolite–pyroxene series of pyroxenoids (hydropyroxenoids) and belongs to the rhodonite group. A previous
structure determination of this mineral based on triclinic
symmetry in space group P1 by Peacor et al. [Am. Mineral.
(1990), 75, 409–414] converged with R = 0.18 without reporting
any information on atomic coordinates and displacement
parameters. The current study redetermines its structure from
a natural specimen from the type locality (Foote mine, North
Carolina) based on single-crystal X-ray diffraction data. The
crystal structure of lithiomarsturite is characterized by ribbons
of edge-sharing CaO6 and two types of MnO6 octahedra as
well as chains of corner-sharing SiO4 tetrahedra, both
extending along [110]. The octahedral ribbons are interconnected by the rather irregular CaO8 and LiO6 polyhedra
through sharing corners and edges, forming layers parallel to
(111), which are linked together by the silicate chains.
Whereas the coordination environments of the Mn and Li
cations can be compared to those of the corresponding cations
in nambulite, the bonding situations of the Ca cations are
more similar to those in babingtonite. In contrast to the
hydrogen-bonding scheme in babingtonite, which has one O
atom as the hydrogen-bond donor and a second O atom as the
hydrogen-bond acceptor, our study shows that the situation is
reversed in lithiomarsturite for the same two O atoms, as a
consequence of the differences in the bonding environments
around O atoms in the two minerals.
Related literature
For a previous structural study of lithiomartusite, see: Peacor
et al. (1990). For other minerals of the rhodonite group, see:
Liebau et al. (1959); Peacor & Niizeki (1963); Araki & Zoltai
(1972); Kosoi (1976); Narita et al. (1975); Tagai et al. (1990);
Orlandi et al. (1998); Armbruster (2000). For the definition of
polyhedral distortion, see: Robinson et al. (1971). For bondvalence calculations, see: Brese & O’Keeffe (1991).
Acta Cryst. (2011). E67, i73
= 105.933 (3)
V = 584.72 (5) Å3
Z=2
Mo K radiation
= 3.65 mm1
T = 293 K
0.06 0.05 0.05 mm
LiCa2Mn2Si5O14(OH)
Mr = 578.44
Triclinic, P1
a = 7.6467 (3) Å
b = 11.7315 (6) Å
c = 6.8100 (3) Å
= 91.874 (4)
= 94.465 (3)
Data collection
Bruker APEXII CCD area-detector
diffractometer
Absorption correction: multi-scan
(SADABS; Sheldrick 2005)
Tmin = 0.811, Tmax = 0.839
14045 measured reflections
4191 independent reflections
3317 reflections with I > 2(I)
Rint = 0.035
Refinement
R[F 2 > 2(F 2)] = 0.033
wR(F 2) = 0.078
S = 1.03
4191 reflections
230 parameters
Only H-atom coordinates refined
max = 1.26 e Å3
min = 0.56 e Å3
Table 1
Hydrogen-bond geometry (Å, ).
D—H A
D—H
H A
D A
D—H A
O11—H1 O1i
1.07 (4)
1.44 (4)
2.462 (3)
157 (3)
Symmetry code: (i) x þ 1; y; z þ 1.
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: RU2015).
References
Araki, T. & Zoltai, T. (1972). Z. Kristallogr. 135, 355–373.
Armbruster, T. (2000). Schw. Miner. Petro. Mitt. 80, 279–284.
Brese, N. E. & O’Keeffe, M. (1991). Acta Cryst. B47, 192–197.
Bruker (2004). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin,
USA.
Downs, R. T. & Hall-Wallace, M. (2003). Am. Mineral. 88, 247–250.
Kosoi, A. (1976). Sov. Phys. Crystallogr. 20, 446–451.
Liebau, F., Hilmer, W. & Lindemann, G. (1959). Acta Cryst. 12, 182–187.
Narita, H., Koto, K., Morimoto, N. & Yoshii, M. (1975). Acta Cryst. B31, 2422–
2426.
Orlandi, P., Pasero, M. & Vezzalini, G. (1998). Am. Mineral. 83, 1330–1334.
Peacor, D. R., Dunn, P. J., White, J. S., Grice, J. D. & Chi, P. H. (1990). Am.
Mineral. 75, 409–414.
Peacor, D. R. & Niizeki, N. (1963). Z. Kristallogr. 119, 98–116.
Robinson, K., Gibbs, G. V. & Ribbe, P. H. (1971). Science, 172, 567–570.
Sheldrick, G. M. (2005). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Tagai, T., Joswig, W. & Fuess, H. (1990). Miner. J. 15, 8–18.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.
doi:10.1107/S1600536811047581
electronic reprint
Yang et al.
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